sodium 2-oxocyclohexane-1-sulfonate

• ChemBase ID: 85188
• Molecular Formular: C6H9NaO4S
• Molecular Mass: 200.18803
• Monoisotopic Mass: 200.01192405
• SMILES: S(=O)(=O)(C1C(=O)CCCC1)O[Na]
• Canonical SMILES: [Na]OS(=O)(=O)C1CCCCC1=O
• InChI: InChI=1S/C6H10O4S.Na/c7-5-3-1-2-4-6(5)11(8,9)10;/h6H,1-4H2,(H,8,9,10);/q;+1/p-1
• InChIKey: QEMYXMIOLPQQJW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-oxocyclohexane-1-sulfonate
• IUPAC Traditional name: sodium 2-oxocyclohexane-1-sulfonate
• Synonyms: sodium 2-oxocyclohexanesulphonate

Database IDs

• MDL Number: MFCD08445529
• PubChem SID: 162072304
• PubChem CID: 44119047

CALCULATED PROPERTIES

• Acid pKa: 10.292195
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.393393
• LogD (pH = 7.4): 1.3928442
• Log P: 1.3934
• Molar Refractivity: 37.1668 cm^3
• Polarizability: 17.807468 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true