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

• ChemBase ID: 244975
• Molecular Formular: C9H12ClNO2S
• Molecular Mass: 233.71508
• Monoisotopic Mass: 233.02772731
• SMILES: S(=O)(=O)(c1ccc(cc1)CCl)N(C)C
• Canonical SMILES: ClCc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H12ClNO2S/c1-11(2)14(12,13)9-5-3-8(7-10)4-6-9/h3-6H,7H2,1-2H3
• InChIKey: GDXAELMGUDRSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(chloromethyl)-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-(chloromethyl)-N,N-dimethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD19321817
• PubChem SID: 164300885
• PubChem CID: 15228531

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: 22.983414 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.899

Product Information

• Purity: 95%