1-chloro-2-methanesulfonylethane

• ChemBase ID: 57480
• Molecular Formular: C3H7ClO2S
• Molecular Mass: 142.60448
• Monoisotopic Mass: 141.98552814
• SMILES: S(=O)(=O)(CCCl)C
• Canonical SMILES: ClCCS(=O)(=O)C
• InChI: InChI=1S/C3H7ClO2S/c1-7(5,6)3-2-4/h2-3H2,1H3
• InChIKey: DKWNYTKOLIZNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methanesulfonylethane
• IUPAC Traditional name: 1-chloro-2-methanesulfonylethane
• Synonyms: 1-Chloro-2-(methylsulfonyl)ethane

Database IDs

• CAS Number: 50890-51-2
• MDL Number: MFCD11934323
• PubChem SID: 162062243
• PubChem CID: 303533

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4842927
• LogD (pH = 7.4): -0.4842927
• Log P: -0.4842927
• Molar Refractivity: 29.3797 cm^3
• Polarizability: 12.394826 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false