4-(2-chloroethyl)benzene-1-sulfonamide

• ChemBase ID: 267075
• Molecular Formular: C8H10ClNO2S
• Molecular Mass: 219.6885
• Monoisotopic Mass: 219.01207725
• SMILES: S(=O)(=O)(c1ccc(cc1)CCCl)N
• Canonical SMILES: ClCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H10ClNO2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6H2,(H2,10,11,12)
• InChIKey: WKYSWWZJELJZLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-chloroethyl)benzenesulfonamide
• Synonyms: 4-(2-chloroethyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD00460202
• PubChem SID: 164322985
• PubChem CID: 676524

CALCULATED PROPERTIES

• Acid pKa: 10.401126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.455175
• LogD (pH = 7.4): 1.4547963
• Log P: 1.4551799
• Molar Refractivity: 52.8378 cm^3
• Polarizability: 21.083868 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.046

Product Information

• Purity: 95%