1-chloro-4-methanesulfonylbutane

• ChemBase ID: 238148
• Molecular Formular: C5H11ClO2S
• Molecular Mass: 170.65764
• Monoisotopic Mass: 170.01682827
• SMILES: S(=O)(=O)(CCCCCl)C
• Canonical SMILES: ClCCCCS(=O)(=O)C
• InChI: InChI=1S/C5H11ClO2S/c1-9(7,8)5-3-2-4-6/h2-5H2,1H3
• InChIKey: ISOQQDOAZADWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-methanesulfonylbutane
• IUPAC Traditional name: 1-chloro-4-methanesulfonylbutane
• Synonyms: 1-chloro-4-methanesulfonylbutane

Database IDs

• MDL Number: MFCD11934617
• PubChem SID: 164294058
• PubChem CID: 13875043

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.09302973
• LogD (pH = 7.4): 0.09302973
• Log P: 0.09302973
• Molar Refractivity: 39.3033 cm^3
• Polarizability: 16.021793 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.198

Product Information

• Purity: 95%