3,3-dimethylbutane-1-sulfonyl chloride

• ChemBase ID: 284783
• Molecular Formular: C6H13ClO2S
• Molecular Mass: 184.68422
• Monoisotopic Mass: 184.03247834
• SMILES: S(=O)(=O)(Cl)CCC(C)(C)C
• Canonical SMILES: CC(CCS(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C6H13ClO2S/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3
• InChIKey: WXFKSAMQYRGPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylbutane-1-sulfonyl chloride
• IUPAC Traditional name: 3,3-dimethylbutane-1-sulfonyl chloride
• Synonyms: 3,3-dimethylbutane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12804988
• PubChem SID: 180670314
• PubChem CID: 60911640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8681772
• LogD (pH = 7.4): 1.8681772
• Log P: 1.8681772
• Molar Refractivity: 43.1243 cm^3
• Polarizability: 17.90529 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33 - 35°C
• Hydrophobicity(logP): 1.052

Product Information

• Purity: 95%