Molecular formula
C24H26N2O16S

SMILES
C1[C@@H](NC(=CC1=CC=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O)C(=O)O)C(=O)O)C(=O)O

Fragrance
Odorless	87.58%
Savory	24.45%
Cooked	16.49%
Milky	15.3%
Cooling	14.66%
Bitter	14.13%
Meaty	13.81%
Clean	13.54%
Roasted	13.06%
Burnt	12.51%

 

Flavor
Bitter	88.08%
Odorless	42.69%
Bland	29.59%
Very mild	23.54%
Sweet-like	21.68%
Nitrile	19.41%
Cedarleaf	19.06%
Yeast	18.3%
Taco	18.15%
Bread crust	18.0%

 

Odor impact est.
Odorless

XLogP3-AA
-2.5

pKa est.
3.05 (weak acid)

Molecular weight
630.5 g/mol

Flash point

• 349.12 ˚C est.

[(2R,3S,4S,5R,6S)-6-[[(2S)-2-carboxy-1-[2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate may be used as a pharmaceutical intermediate and glycosylated building block in medicinal chemistry, enabling construction of more complex molecules via glycosidic linkages. It is also evaluated as a research reagent for carbohydrate-based conjugates and as a hydrophilic component in cosmetics and personal care formulations. In coatings, inks, and related materials, it can serve as a dye intermediate or colorant precursor due to its chromophoric indolium fragment and sulfate functionality. In polymer and plastics research, the sulfated sugar moiety can support hydrophilic crosslinking or act as a functional monomer/additive in specialty formulations. The exact usage is formulation-dependent and subject to regulatory constraints.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	20.36
methanol	35.95
isopropanol	6.68
water	1.47
ethyl acetate	1.92
n-propanol	9.18
acetone	26.81
n-butanol	4.03
acetonitrile	4.07
DMF	133.28
toluene	0.08
isobutanol	2.02
1,4-dioxane	14.52
methyl acetate	4.94
THF	26.01
2-butanone	10.49
n-pentanol	1.37
sec-butanol	3.2
n-hexane	0.01
ethylene glycol	30.66
NMP	54.08
cyclohexane	0.03
DMSO	201.68
n-butyl acetate	0.53
n-octanol	1.14
chloroform	0.3
n-propyl acetate	0.76
acetic acid	48.03
dichloromethane	0.5
cyclohexanone	6.43
propylene glycol	27.67
isopropyl acetate	0.69
DMAc	82.03
2-ethoxyethanol	31.17
isopentanol	1.14
n-heptane	0.01
ethyl formate	7.55
1,2-dichloroethane	0.55
n-hexanol	0.49
2-methoxyethanol	117.8
isobutyl acetate	0.15
tetrachloromethane	0.05
n-pentyl acetate	1.07
transcutol	25.0
n-heptanol	0.97
ethylbenzene	0.02
MIBK	0.68
2-propoxyethanol	10.91
tert-butanol	2.05
MTBE	0.45
2-butoxyethanol	9.16
propionic acid	8.59
o-xylene	0.05
formic acid	87.38
diethyl ether	1.24
m-xylene	0.03
p-xylene	0.03
chlorobenzene	0.06
dimethyl carbonate	4.26
n-octane	0.02
formamide	110.12
cyclopentanone	19.6
2-pentanone	3.94
anisole	0.27
cyclopentyl methyl ether	0.96
gamma-butyrolactone	19.24
1-methoxy-2-propanol	37.13
pyridine	4.18
3-pentanone	1.98
furfural	15.75
n-dodecane	0.01
diethylene glycol	22.33
diisopropyl ether	0.07
tert-amyl alcohol	1.26
acetylacetone	6.46
n-hexadecane	0.02
acetophenone	0.52
methyl propionate	3.47
isopentyl acetate	0.24
trichloroethylene	0.76
n-nonanol	1.08
cyclohexanol	1.12
benzyl alcohol	0.75
2-ethylhexanol	0.13
isooctanol	0.39
dipropyl ether	0.4
1,2-dichlorobenzene	0.04
ethyl lactate	1.83
propylene carbonate	3.29
n-methylformamide	61.89
2-pentanol	0.85
n-pentane	0.02
1-propoxy-2-propanol	4.06
1-methoxy-2-propyl acetate	1.31
2-(2-methoxypropoxy) propanol	5.13
mesitylene	0.02
ε-caprolactone	5.05
p-cymene	0.02
epichlorohydrin	10.18
1,1,1-trichloroethane	0.09
2-aminoethanol	33.11
morpholine-4-carbaldehyde	58.02
sulfolane	32.72
2,2,4-trimethylpentane	0.0
2-methyltetrahydrofuran	3.37
n-hexyl acetate	1.24
isooctane	0.0
2-(2-butoxyethoxy)ethanol	12.58
sec-butyl acetate	0.22
tert-butyl acetate	0.48
decalin	0.0
glycerin	78.77
diglyme	20.98
acrylic acid	13.21
isopropyl myristate	0.29
n-butyric acid	6.31
acetyl acetate	1.02
di(2-ethylhexyl) phthalate	0.44
ethyl propionate	0.63
nitromethane	65.75
1,2-diethoxyethane	2.24
benzonitrile	0.39
trioctyl phosphate	0.49
1-bromopropane	0.14
gamma-valerolactone	58.2
n-decanol	0.68
triethyl phosphate	0.21
4-methyl-2-pentanol	0.19
propionitrile	1.69
vinylene carbonate	3.16
1,1,2-trichlorotrifluoroethane	15.85
DMS	0.79
cumene	0.01
2-octanol	0.5
2-hexanone	1.21
octyl acetate	0.8
limonene	0.04
1,2-dimethoxyethane	24.23
ethyl orthosilicate	0.18
tributyl phosphate	0.36
diacetone alcohol	3.6
N,N-dimethylaniline	0.18
acrylonitrile	3.6
aniline	0.62
1,3-propanediol	43.08
bromobenzene	0.03
dibromomethane	0.17
1,1,2,2-tetrachloroethane	0.67
2-methyl-cyclohexyl acetate	0.17
tetrabutyl urea	1.25
diisobutyl methanol	0.06
2-phenylethanol	0.41
styrene	0.03
dioctyl adipate	0.72
dimethyl sulfate	7.03
ethyl butyrate	0.45
methyl lactate	10.62
butyl lactate	2.12
diethyl carbonate	0.25
propanediol butyl ether	12.45
triethyl orthoformate	0.42
p-tert-butyltoluene	0.02
methyl 4-tert-butylbenzoate	1.0
morpholine	25.09
tert-butylamine	0.3
n-dodecanol	0.41
dimethoxymethane	30.34
ethylene carbonate	2.3
cyrene	6.8
2-ethoxyethyl acetate	2.92
2-ethylhexyl acetate	0.15
1,2,4-trichlorobenzene	0.09
4-methylpyridine	1.51
dibutyl ether	0.46
2,6-dimethyl-4-heptanol	0.06
DEF	7.62
dimethyl isosorbide	3.57
tetrachloroethylene	0.44
eugenol	1.85
triacetin	1.76
span 80	4.57
1,4-butanediol	9.74
1,1-dichloroethane	0.22
2-methyl-1-pentanol	0.42
methyl formate	40.67
2-methyl-1-butanol	1.3
n-decane	0.03
butyronitrile	1.37
3,7-dimethyl-1-octanol	0.26
1-chlorooctane	0.11
1-chlorotetradecane	0.04
n-nonane	0.02
undecane	0.02
tert-butylcyclohexane	0.0
cyclooctane	0.01
cyclopentanol	3.56
tetrahydropyran	3.47
tert-amyl methyl ether	0.37
2,5,8-trioxanonane	12.95
1-hexene	0.04
2-isopropoxyethanol	6.43
2,2,2-trifluoroethanol	14.97
methyl butyrate	1.29

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