2-methylbutane-1-sulfonyl chloride

• ChemBase ID: 241757
• Molecular Formular: C5H11ClO2S
• Molecular Mass: 170.65764
• Monoisotopic Mass: 170.01682827
• SMILES: S(=O)(=O)(CC(CC)C)Cl
• Canonical SMILES: CCC(CS(=O)(=O)Cl)C
• InChI: InChI=1S/C5H11ClO2S/c1-3-5(2)4-9(6,7)8/h5H,3-4H2,1-2H3
• InChIKey: JLBKFFNJUYWPMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16679028
• PubChem SID: 164297667
• PubChem CID: 20532502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6460838
• LogD (pH = 7.4): 1.6460838
• Log P: 1.6460838
• Molar Refractivity: 38.5722 cm^3
• Polarizability: 16.082787 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.653

Product Information

• Purity: 95%