potassium (1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino sulfate

• ChemBase ID: 129482
• Molecular Formular: C10H16KNO9S2
• Molecular Mass: 397.46364
• Monoisotopic Mass: 396.99035478
• SMILES: C=CC/C(=N\OS(=O)(=O)[O-])/SC1C(C(C(C(O1)CO)O)O)O.[K+]
• Canonical SMILES: C=CC/C(=N\OS(=O)(=O)[O-])/SC1OC(CO)C(C(C1O)O)O.[K+]
• InChI: InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1
• InChIKey: QKFAFSGJTMHRRY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino sulfate
• IUPAC Traditional name: potassium (1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino sulfate
• Synonyms: Sinigrin

Database IDs

• CAS Number: 3952-98-5
• PubChem SID: 162223775
• PubChem CID: 23682211; 23671158
• MeSH Name: Sinigrin
• Wikipedia Title: Sinigrin

CALCULATED PROPERTIES

• Acid pKa: -3.6183476
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -3.8938658
• LogD (pH = 7.4): -3.893876
• Log P: -3.2342296
• Molar Refractivity: 73.5754 cm^3
• Polarizability: 30.810299 Å^3
• Polar Surface Area: 168.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true