2-trifluoromethanesulfonamidobenzoic acid

• ChemBase ID: 271549
• Molecular Formular: C8H6F3NO4S
• Molecular Mass: 269.1977496
• Monoisotopic Mass: 268.99696334
• SMILES: S(=O)(=O)(C(F)(F)F)Nc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1NS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO4S/c9-8(10,11)17(15,16)12-6-4-2-1-3-5(6)7(13)14/h1-4,12H,(H,13,14)
• InChIKey: HXAXYYGCCXHZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-trifluoromethanesulfonamidobenzoic acid
• IUPAC Traditional name: 2-trifluoromethanesulfonamidobenzoic acid
• Synonyms: 2-(trifluoromethane)sulfonamidobenzoic acid

Database IDs

• MDL Number: MFCD11649631
• PubChem SID: 164327459
• PubChem CID: 19757977

CALCULATED PROPERTIES

• Acid pKa: 1.8409027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2227668
• LogD (pH = 7.4): -2.2954266
• Log P: 2.1123786
• Molar Refractivity: 50.4478 cm^3
• Polarizability: 19.616392 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.657

Product Information

• Purity: 95%