3-(chloromethyl)-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 233720
• Molecular Formular: C9H12ClNO2S
• Molecular Mass: 233.71508
• Monoisotopic Mass: 233.02772731
• SMILES: S(=O)(=O)(c1cc(CCl)ccc1)N(C)C
• Canonical SMILES: ClCc1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H12ClNO2S/c1-11(2)14(12,13)9-5-3-4-8(6-9)7-10/h3-6H,7H2,1-2H3
• InChIKey: VAFVNWAVJPFHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
• Synonyms: 3-(chloromethyl)-N,N-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD05262927
• PubChem SID: 164289630
• PubChem CID: 2106886

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6138709
• LogD (pH = 7.4): 1.6138709
• Log P: 1.6138709
• Molar Refractivity: 57.8762 cm^3
• Polarizability: 22.983463 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 1.899

Product Information

• Purity: 95%