(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-({5-methanesulfinyl-1-[(sulfonatooxy)imino]pentyl}sulfanyl)oxane-3,4,5-triol

• ChemBase ID: 127570
• Molecular Formular: C12H22NO10S3-
• Molecular Mass: 436.49878
• Monoisotopic Mass: 436.04058391
• SMILES: [O-]S(=O)(=O)O/N=C(/S[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)\CCCCS(=O)C
• Canonical SMILES: OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)[O-])/CCCCS(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/t7-,9-,10+,11-,12+,25?/m1/s1
• InChIKey: GMMLNKINDDUDCF-SISVVIKZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-({5-methanesulfinyl-1-[(sulfonatooxy)imino]pentyl}sulfanyl)oxane-3,4,5-triol
• IUPAC Traditional name: glucoraphanin
• Synonyms: Glucorafanin; 4-Methylsulfinylbutyl glucosinolate; Glucoraphanin

Database IDs

• CAS Number: 21414-41-5
• PubChem SID: 162221889
• PubChem CID: 9548633; 656556
• Chemspider ID: 570930
• Wikipedia Title: Glucoraphanin

CALCULATED PROPERTIES

• Acid pKa: -3.7124867
• H Acceptors: 11
• H Donor: 4
• LogD (pH = 5.5): -5.3190875
• LogD (pH = 7.4): -5.3190975
• Log P: -4.676929
• Molar Refractivity: 92.4973 cm^3
• Polarizability: 38.375496 Å^3
• Polar Surface Area: 186.01 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false