4-chloro-N-(4-hydroxyphenyl)-N-methyl-3-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 231835
• Molecular Formular: C14H11ClF3NO3S
• Molecular Mass: 365.7552496
• Monoisotopic Mass: 365.01002656
• SMILES: S(=O)(=O)(N(c1ccc(cc1)O)C)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: Oc1ccc(cc1)N(S(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl)C
• InChI: InChI=1S/C14H11ClF3NO3S/c1-19(9-2-4-10(20)5-3-9)23(21,22)11-6-7-13(15)12(8-11)14(16,17)18/h2-8,20H,1H3
• InChIKey: GXWPHUVBNDSGFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(4-hydroxyphenyl)-N-methyl-3-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(4-hydroxyphenyl)-N-methyl-3-(trifluoromethyl)benzenesulfonamide
• Synonyms: 4-Chloro-N-(4-hydroxy-phenyl)-N-methyl-3-trifluoromethyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03983063
• PubChem SID: 164287745
• PubChem CID: 2367347

CALCULATED PROPERTIES

• Acid pKa: 9.500802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.862872
• LogD (pH = 7.4): 3.859504
• Log P: 3.862915
• Molar Refractivity: 80.5463 cm^3
• Polarizability: 30.815092 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.525

Product Information

• Purity: 95%