4-[(2-chlorophenyl)methoxy]benzene-1-sulfonamide

• ChemBase ID: 270707
• Molecular Formular: C13H12ClNO3S
• Molecular Mass: 297.75728
• Monoisotopic Mass: 297.02264193
• SMILES: S(=O)(=O)(c1ccc(OCc2c(Cl)cccc2)cc1)N
• Canonical SMILES: Clc1ccccc1COc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C13H12ClNO3S/c14-13-4-2-1-3-10(13)9-18-11-5-7-12(8-6-11)19(15,16)17/h1-8H,9H2,(H2,15,16,17)
• InChIKey: QAPAKWSKBHXOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methoxy]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(2-chlorophenyl)methoxy]benzenesulfonamide
• Synonyms: 4-[(2-chlorophenyl)methoxy]benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12568007
• PubChem SID: 164326617
• PubChem CID: 43329591

CALCULATED PROPERTIES

• Acid pKa: 10.493074
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7501192
• LogD (pH = 7.4): 2.7498126
• Log P: 2.750123
• Molar Refractivity: 74.0965 cm^3
• Polarizability: 29.609642 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 3.03

Product Information

• Purity: 95%