2-[3-(trifluoromethyl)benzenesulfonamido]benzoic acid

• ChemBase ID: 233345
• Molecular Formular: C14H10F3NO4S
• Molecular Mass: 345.2937096
• Monoisotopic Mass: 345.02826347
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)c1ccccc1NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H10F3NO4S/c15-14(16,17)9-4-3-5-10(8-9)23(21,22)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
• InChIKey: STTDXJDJQQYOPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)benzenesulfonamido]benzoic acid
• IUPAC Traditional name: 2-[3-(trifluoromethyl)benzenesulfonamido]benzoic acid
• Synonyms: 2-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoic acid; 2-(3-(Trifluoromethyl)phenylsulfonamido)benzoic acid

Database IDs

• CAS Number: 306955-85-1
• MDL Number: MFCD02697865
• PubChem SID: 164289255
• PubChem CID: 2062366

CALCULATED PROPERTIES

• Acid pKa: 4.0334935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5180148
• LogD (pH = 7.4): -0.23878807
• Log P: 2.9963424
• Molar Refractivity: 76.1201 cm^3
• Polarizability: 28.828175 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 4.444

Product Information

• Purity: 95%; 95+%