2-oxocyclohexane-1-sulfonyl chloride

• ChemBase ID: 276041
• Molecular Formular: C6H9ClO3S
• Molecular Mass: 196.65186
• Monoisotopic Mass: 195.99609283
• SMILES: S(=O)(=O)(C1C(=O)CCCC1)Cl
• Canonical SMILES: O=C1CCCCC1S(=O)(=O)Cl
• InChI: InChI=1S/C6H9ClO3S/c7-11(9,10)6-4-2-1-3-5(6)8/h6H,1-4H2
• InChIKey: ATDVZLDZTUDZLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxocyclohexane-1-sulfonyl chloride
• IUPAC Traditional name: 2-oxocyclohexane-1-sulfonyl chloride
• Synonyms: 2-oxocyclohexane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200296
• PubChem SID: 164331951
• PubChem CID: 54593985

CALCULATED PROPERTIES

• Acid pKa: 7.961853
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3958
• LogD (pH = 7.4): 1.2921275
• Log P: 1.3972958
• Molar Refractivity: 41.9529 cm^3
• Polarizability: 17.35861 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.495

Product Information

• Purity: 95%