3-methanesulfonylpropane-1-sulfonyl chloride

• ChemBase ID: 275732
• Molecular Formular: C4H9ClO4S2
• Molecular Mass: 220.69486
• Monoisotopic Mass: 219.96307845
• SMILES: S(=O)(=O)(Cl)CCCS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)CCCS(=O)(=O)Cl
• InChI: InChI=1S/C4H9ClO4S2/c1-10(6,7)3-2-4-11(5,8)9/h2-4H2,1H3
• InChIKey: RHDSTZIBQYMBDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylpropane-1-sulfonyl chloride
• IUPAC Traditional name: 3-methanesulfonylpropane-1-sulfonyl chloride
• Synonyms: 3-methanesulfonylpropane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD17167268
• PubChem SID: 164331642
• PubChem CID: 50989327

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3031358
• LogD (pH = 7.4): -1.3031358
• Log P: -1.3031358
• Molar Refractivity: 43.5734 cm^3
• Polarizability: 18.61419 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): -1.928

Product Information

• Purity: 95%