2-methanesulfonylethane-1-sulfonyl chloride

• ChemBase ID: 265518
• Molecular Formular: C3H7ClO4S2
• Molecular Mass: 206.66828
• Monoisotopic Mass: 205.94742838
• SMILES: S(=O)(=O)(CCS(=O)(=O)C)Cl
• Canonical SMILES: CS(=O)(=O)CCS(=O)(=O)Cl
• InChI: InChI=1S/C3H7ClO4S2/c1-9(5,6)2-3-10(4,7)8/h2-3H2,1H3
• InChIKey: KJZORNLFTBYVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-methanesulfonylethanesulfonyl chloride
• Synonyms: 2-methanesulfonylethane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD14705775
• PubChem SID: 164321428
• PubChem CID: 12541460

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3630955
• LogD (pH = 7.4): -1.3630955
• Log P: -1.3630955
• Molar Refractivity: 38.2944 cm^3
• Polarizability: 16.817467 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -2.137

Product Information

• Purity: 95%