1-chloro-3-methanesulfonylpropane

• ChemBase ID: 270090
• Molecular Formular: C4H9ClO2S
• Molecular Mass: 156.63106
• Monoisotopic Mass: 156.00117821
• SMILES: S(=O)(=O)(CCCCl)C
• Canonical SMILES: ClCCCS(=O)(=O)C
• InChI: InChI=1S/C4H9ClO2S/c1-8(6,7)4-2-3-5/h2-4H2,1H3
• InChIKey: YMLUGIXGNODJEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-methanesulfonylpropane
• IUPAC Traditional name: 1-chloro-3-methanesulfonylpropane
• Synonyms: 1-chloro-3-methanesulfonylpropane

Database IDs

• MDL Number: MFCD11934398
• PubChem SID: 164326000
• PubChem CID: 13875042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.42433295
• LogD (pH = 7.4): -0.42433295
• Log P: -0.42433295
• Molar Refractivity: 34.6587 cm^3
• Polarizability: 14.20489 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.577

Product Information

• Purity: 95%