({[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxy)sulfonic acid

• ChemBase ID: 129478
• Molecular Formular: C14H19NO10S2
• Molecular Mass: 425.43136
• Monoisotopic Mass: 425.04503781
• SMILES: O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](S/C(=N/OS(=O)(=O)O)/Cc2ccc(O)cc2)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/t9-,11-,12+,13-,14+/m1/s1
• InChIKey: WWBNBPSEKLOHJU-LPUQOGTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxy)sulfonic acid
• IUPAC Traditional name: {[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino}oxysulfonic acid
• Synonyms: Glucosinalbin; 4-Hydroxybenzyl glucosinolate; Glucosinalbate; Sinalbin

Database IDs

• CAS Number: 19253-84-0
• PubChem SID: 162223771
• PubChem CID: 9601115; 656568
• Wikipedia Title: Sinalbin

CALCULATED PROPERTIES

• Acid pKa: -3.657639
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -3.204252
• LogD (pH = 7.4): -3.207641
• Log P: -2.5786884
• Molar Refractivity: 92.1279 cm^3
• Polarizability: 37.639797 Å^3
• Polar Surface Area: 186.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false