3-chloropropane-1-sulfonamide

• ChemBase ID: 269091
• Molecular Formular: C3H8ClNO2S
• Molecular Mass: 157.61912
• Monoisotopic Mass: 156.99642718
• SMILES: S(=O)(=O)(N)CCCCl
• Canonical SMILES: ClCCCS(=O)(=O)N
• InChI: InChI=1S/C3H8ClNO2S/c4-2-1-3-8(5,6)7/h1-3H2,(H2,5,6,7)
• InChIKey: QMSSNRWVQWLVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropropane-1-sulfonamide
• IUPAC Traditional name: 3-chloropropane-1-sulfonamide
• Synonyms: 3-chloropropane-1-sulfonamide

Database IDs

• MDL Number: MFCD12107254
• PubChem SID: 164325001
• PubChem CID: 13614818

CALCULATED PROPERTIES

• Acid pKa: 11.257784
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6586114
• LogD (pH = 7.4): -0.6586641
• Log P: -0.6586107
• Molar Refractivity: 32.3994 cm^3
• Polarizability: 13.566277 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): -0.573

Product Information

• Purity: 95%