2-(2-chloroethoxy)benzene-1-sulfonamide

• ChemBase ID: 813314
• Molecular Formular: C8H10ClNO3S
• Molecular Mass: 235.6879
• Monoisotopic Mass: 235.00699187
• SMILES: c1(c(cccc1)OCCCl)S(=O)(=O)N
• Canonical SMILES: ClCCOc1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C8H10ClNO3S/c9-5-6-13-7-3-1-2-4-8(7)14(10,11)12/h1-4H,5-6H2,(H2,10,11,12)
• InChIKey: WAJIUYJWAGLDAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethoxy)benzene-1-sulfonamide
• IUPAC Traditional name: 2-(2-chloroethoxy)benzenesulfonamide
• Synonyms: 2-(2-CHLOROETHOXY)BENZENESULFONAMIDE

Database IDs

• CAS Number: 82097-01-6

CALCULATED PROPERTIES

• Acid pKa: 9.691747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0860704
• LogD (pH = 7.4): 1.0841353
• Log P: 1.0860952
• Molar Refractivity: 54.0224 cm^3
• Polarizability: 21.890541 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%