3-(chlorosulfonyl)propanoyl chloride

• ChemBase ID: 284784
• Molecular Formular: C3H4Cl2O3S
• Molecular Mass: 191.03306
• Monoisotopic Mass: 189.92582035
• SMILES: S(=O)(=O)(CCC(=O)Cl)Cl
• Canonical SMILES: ClC(=O)CCS(=O)(=O)Cl
• InChI: InChI=1S/C3H4Cl2O3S/c4-3(6)1-2-9(5,7)8/h1-2H2
• InChIKey: KFSRAQBONYWWBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chlorosulfonyl)propanoyl chloride
• IUPAC Traditional name: 3-(chlorosulfonyl)propanoyl chloride
• Synonyms: 3-(chlorosulfonyl)propanoyl chloride

Database IDs

• MDL Number: MFCD19200143
• PubChem SID: 180670315
• PubChem CID: 11745446

CALCULATED PROPERTIES

• Acid pKa: 17.965557
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20553765
• LogD (pH = 7.4): 0.20553765
• Log P: 0.20553765
• Molar Refractivity: 34.8695 cm^3
• Polarizability: 14.630623 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.868

Product Information

• Purity: 95%