4-chloro-2-(4-chlorobenzenesulfonyl)-5-(trifluoromethyl)aniline

• ChemBase ID: 95566
• Molecular Formular: C13H8Cl2F3NO2S
• Molecular Mass: 370.1743296
• Monoisotopic Mass: 368.96048952
• SMILES: S(=O)(=O)(c1c(cc(c(c1)Cl)C(F)(F)F)N)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1N)C(F)(F)F
• InChI: InChI=1S/C13H8Cl2F3NO2S/c14-7-1-3-8(4-2-7)22(20,21)12-6-10(15)9(5-11(12)19)13(16,17)18/h1-6H,19H2
• InChIKey: ADPVYJGFTKHWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(4-chlorobenzenesulfonyl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-chloro-2-(4-chlorobenzenesulfonyl)-5-(trifluoromethyl)aniline
• Synonyms: 4-Chloro-2-[(4-chlorophenyl)sulphonyl]-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD00119596
• PubChem SID: 162082215
• PubChem CID: 2780001

CALCULATED PROPERTIES

• Acid pKa: 16.734468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1850915
• LogD (pH = 7.4): 4.1850924
• Log P: 4.1850924
• Molar Refractivity: 79.8739 cm^3
• Polarizability: 30.593763 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful