N-(2-chloroethyl)methanesulfonamide

• ChemBase ID: 272813
• Molecular Formular: C3H8ClNO2S
• Molecular Mass: 157.61912
• Monoisotopic Mass: 156.99642718
• SMILES: S(=O)(=O)(NCCCl)C
• Canonical SMILES: ClCCNS(=O)(=O)C
• InChI: InChI=1S/C3H8ClNO2S/c1-8(6,7)5-3-2-4/h5H,2-3H2,1H3
• InChIKey: HLEGMLHPZDVLQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloroethyl)methanesulfonamide
• IUPAC Traditional name: N-(2-chloroethyl)methanesulfonamide
• Synonyms: N-(2-chloroethyl)methanesulfonamide

Database IDs

• MDL Number: MFCD00129996
• PubChem SID: 164328723
• PubChem CID: 89092

CALCULATED PROPERTIES

• Acid pKa: 10.856832
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6470853
• LogD (pH = 7.4): -0.647218
• Log P: -0.6470836
• Molar Refractivity: 32.3069 cm^3
• Polarizability: 13.566628 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.276

Product Information

• Purity: 95%