(6-benzoylnaphthalen-2-yl)oxidanesulfonic acid potassium

• ChemBase ID: 102271
• Molecular Formular: C17H12KO5S
• Molecular Mass: 367.43748
• Monoisotopic Mass: 367.00425116
• SMILES: [K].OS(=O)(=O)Oc1cc2ccc(cc2cc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)ccc(c2)OS(=O)(=O)O)c1ccccc1.[K]
• InChI: InChI=1S/C17H12O5S.K/c18-17(12-4-2-1-3-5-12)15-7-6-14-11-16(22-23(19,20)21)9-8-13(14)10-15;/h1-11H,(H,19,20,21)
• InChIKey: IFIQKLGJQVRYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-benzoylnaphthalen-2-yl)oxidanesulfonic acid potassium
• IUPAC Traditional name: (6-benzoylnaphthalen-2-yl)oxidanesulfonic acid potassium ion
• Synonyms: 6-BENZOYL-2-NAPHTHYL SULFATE

Database IDs

• CAS Number: 94333-61-6
• PubChem SID: 162088972
• PubChem CID: 44134569

CALCULATED PROPERTIES

• Acid pKa: -2.0865588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2668008
• LogD (pH = 7.4): 1.2667981
• Log P: 3.643197
• Molar Refractivity: 85.0564 cm^3
• Polarizability: 34.75254 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02100913

Potassium Salt Crystalline