3-chloro-N-methylpropane-1-sulfonamide

• ChemBase ID: 270141
• Molecular Formular: C4H10ClNO2S
• Molecular Mass: 171.6457
• Monoisotopic Mass: 171.01207725
• SMILES: S(=O)(=O)(NC)CCCCl
• Canonical SMILES: ClCCCS(=O)(=O)NC
• InChI: InChI=1S/C4H10ClNO2S/c1-6-9(7,8)4-2-3-5/h6H,2-4H2,1H3
• InChIKey: HNFPTYFTHBATEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-methylpropane-1-sulfonamide
• IUPAC Traditional name: 3-chloro-N-methylpropane-1-sulfonamide
• Synonyms: 3-chloro-N-methylpropane-1-sulfonamide

Database IDs

• MDL Number: MFCD12107241
• PubChem SID: 164326051
• PubChem CID: 10241253

CALCULATED PROPERTIES

• Acid pKa: 11.485669
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43493503
• LogD (pH = 7.4): -0.43496624
• Log P: -0.43493465
• Molar Refractivity: 37.2961 cm^3
• Polarizability: 15.37367 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.053

Product Information

• Purity: 95%