2,4-dichloro-5-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid

• ChemBase ID: 228559
• Molecular Formular: C14H8Cl2F3NO4S
• Molecular Mass: 414.1838296
• Monoisotopic Mass: 412.95031876
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)O)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8Cl2F3NO4S/c15-10-6-11(16)12(5-9(10)13(21)22)25(23,24)20-8-3-1-2-7(4-8)14(17,18)19/h1-6,20H,(H,21,22)
• InChIKey: HCYZZYSWBCKMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid
• Synonyms: 2,4-Dichloro-5-(3-trifluoromethyl-phenylsulfamoyl)-benzoic acid

Database IDs

• CAS Number: 21525-24-6
• MDL Number: MFCD02720447
• PubChem SID: 164284469
• PubChem CID: 2325022

CALCULATED PROPERTIES

• Acid pKa: 2.798272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.553086
• LogD (pH = 7.4): 0.3300181
• Log P: 4.204432
• Molar Refractivity: 85.7297 cm^3
• Polarizability: 32.86353 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.384

Product Information

• Purity: 95%