N-(2-chloroethyl)-N-methylmethanesulfonamide

• ChemBase ID: 238191
• Molecular Formular: C4H10ClNO2S
• Molecular Mass: 171.6457
• Monoisotopic Mass: 171.01207725
• SMILES: S(=O)(=O)(N(CCCl)C)C
• Canonical SMILES: ClCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C4H10ClNO2S/c1-6(4-3-5)9(2,7)8/h3-4H2,1-2H3
• InChIKey: XGGXNNNSOVWLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18351029
• PubChem SID: 164294101
• PubChem CID: 63396480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.42340755
• LogD (pH = 7.4): -0.42340755
• Log P: -0.42340755
• Molar Refractivity: 37.2036 cm^3
• Polarizability: 15.37403 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.02

Product Information

• Purity: 95%