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

• ChemBase ID: 127569
• Molecular Formular: C15H21NO9S2
• Molecular Mass: 423.45854
• Monoisotopic Mass: 423.06577326
• SMILES: O=S(=O)(O)O/N=C(/S[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)\CCc1ccccc1
• Canonical SMILES: OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/CCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/t10-,12-,13+,14-,15+/m1/s1
• InChIKey: CKIJIGYDFNXSET-LFHLZQBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(3-phenyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid
• IUPAC Traditional name: [(3-phenyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxysulfonic acid
• Synonyms: Phenethylglucosinolate; Gluconasturtiin

Database IDs

• CAS Number: 499-30-9
• PubChem SID: 162221888
• PubChem CID: 9548618
• Chemspider ID: 7827541
• Wikipedia Title: Gluconasturtiin

CALCULATED PROPERTIES

• Acid pKa: -3.4660234
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -2.4560695
• LogD (pH = 7.4): -2.456084
• Log P: -1.6819128
• Molar Refractivity: 94.748 cm^3
• Polarizability: 38.700195 Å^3
• Polar Surface Area: 166.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true