5-[2-(trifluoromethyl)benzenesulfonamido]benzene-1,3-dicarboxylic acid

• ChemBase ID: 242803
• Molecular Formular: C15H10F3NO6S
• Molecular Mass: 389.3032096
• Monoisotopic Mass: 389.01809271
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)Nc1cc(C(=O)O)cc(C(=O)O)c1
• Canonical SMILES: OC(=O)c1cc(cc(c1)C(=O)O)NS(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H10F3NO6S/c16-15(17,18)11-3-1-2-4-12(11)26(24,25)19-10-6-8(13(20)21)5-9(7-10)14(22)23/h1-7,19H,(H,20,21)(H,22,23)
• InChIKey: WSIXESJELOWBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(trifluoromethyl)benzenesulfonamido]benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-[2-(trifluoromethyl)benzenesulfonamido]benzene-1,3-dicarboxylic acid
• Synonyms: 5-({[2-(trifluoromethyl)phenyl]sulfonyl}amino)isophthalic acid

Database IDs

• MDL Number: MFCD03998645
• PubChem SID: 164298713
• PubChem CID: 1190495

CALCULATED PROPERTIES

• Acid pKa: 3.4404058
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.657281
• LogD (pH = 7.4): -4.0837326
• Log P: 2.6539254
• Molar Refractivity: 83.3763 cm^3
• Polarizability: 31.34923 Å^3
• Polar Surface Area: 120.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.151

Product Information

• Purity: 95%