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Name |
3-Indolylmethyl glucosinolate |
EINECS | N/A |
CAS No. | 4356-52-9 | Density | 1.808 g/cm3 |
PSA | 215.58000 | LogP | 0.45720 |
Solubility | N/A | Melting Point |
149-150 °C |
Formula | C16H20N2O9S2 | Boiling Point | N/A |
Molecular Weight | 447.4606 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
11013-70-0;3-Indolylmethylglucosinolate;31015-05-1;3-[[N-sulfooxy-C-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-carbonimidoyl]methyl]-1H-indole;3-IMG;Glucobrassicin;beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-1H-indole-3-ethanimidate);a-D-Glucopyranose,1-thio-,1-[N-(sulfooxy)- 1H-indole-3-ethanimidate]; |
The 3-Indolylmethyl glucosinolate, with CAS registry number 4356-52-9, has the systematic name of 1-S-[(1Z)-2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl]-1-thio-D-glucopyranose. Besides this, it is also called 3-Indolylmethyl glucosinolate. This chemical is isolated from Brussels sprouts. And the chemical formula of this chemical is C16H20N2O9S2.
Physical properties of 3-Indolylmethyl glucosinolate: (1)ACD/LogP: -0.30; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 11; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 215.58 Å2; (13)Index of Refraction: 1.733; (14)Molar Refractivity: 99.347 cm3; (15)Molar Volume: 248.105 cm3; (16)Polarizability: 39.384×10-24cm3; (17)Surface Tension: 81.105 dyne/cm; (18)Density: 1.808 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)O\N=C(/SC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)Cc3c2ccccc2nc3
(2)InChI: InChI=1/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16?/m1/s1
(3)InChIKey: DNDNWOWHUWNBCK-NLDOEYRLBS
(4)Std. InChI: InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12-/t11-,13-,14+,15-,16?/m1/s1
(5)Std. InChIKey: DNDNWOWHUWNBCK-NLDOEYRLSA-N