4-methylpentane-2-sulfonyl chloride

• ChemBase ID: 274103
• Molecular Formular: C6H13ClO2S
• Molecular Mass: 184.68422
• Monoisotopic Mass: 184.03247834
• SMILES: S(=O)(=O)(C(CC(C)C)C)Cl
• Canonical SMILES: CC(S(=O)(=O)Cl)CC(C)C
• InChI: InChI=1S/C6H13ClO2S/c1-5(2)4-6(3)10(7,8)9/h5-6H,4H2,1-3H3
• InChIKey: UDICPXQQCPKMFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpentane-2-sulfonyl chloride
• IUPAC Traditional name: 4-methylpentane-2-sulfonyl chloride
• Synonyms: 4-methylpentane-2-sulfonyl chloride

Database IDs

• MDL Number: MFCD16671795
• PubChem SID: 164330013
• PubChem CID: 54347504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1368942
• LogD (pH = 7.4): 2.1368942
• Log P: 2.1368942
• Molar Refractivity: 43.1918 cm^3
• Polarizability: 17.9055 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.962

Product Information

• Purity: 95%