3,3-dimethyl-4-oxobutane-1-sulfonyl chloride

• ChemBase ID: 274486
• Molecular Formular: C6H11ClO3S
• Molecular Mass: 198.66774
• Monoisotopic Mass: 198.01174289
• SMILES: S(=O)(=O)(Cl)CCC(C=O)(C)C
• Canonical SMILES: O=CC(CCS(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C6H11ClO3S/c1-6(2,5-8)3-4-11(7,9)10/h5H,3-4H2,1-2H3
• InChIKey: GDRLIOIVQFBOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-4-oxobutane-1-sulfonyl chloride
• IUPAC Traditional name: 3,3-dimethyl-4-oxobutane-1-sulfonyl chloride
• Synonyms: 3,3-dimethyl-4-oxobutane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD18838832
• PubChem SID: 164330396
• PubChem CID: 54593189

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9012535
• LogD (pH = 7.4): 0.9012535
• Log P: 0.9012535
• Molar Refractivity: 43.9161 cm^3
• Polarizability: 18.055578 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.132

Product Information

• Purity: 95%