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

• ChemBase ID: 233560
• Molecular Formular: C9H8F3NO4S
• Molecular Mass: 283.2243296
• Monoisotopic Mass: 283.0126134
• SMILES: S(=O)(=O)(NCC(=O)O)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO4S/c10-9(11,12)6-2-1-3-7(4-6)18(16,17)13-5-8(14)15/h1-4,13H,5H2,(H,14,15)
• InChIKey: YSZHCOBVLXGMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)benzenesulfonamido]acetic acid
• IUPAC Traditional name: 3-(trifluoromethyl)benzenesulfonamidoacetic acid
• Synonyms: ({[3-(trifluoromethyl)phenyl]sulfonyl}amino)acetic acid

Database IDs

• CAS Number: 85845-02-9
• MDL Number: MFCD03786832
• PubChem SID: 164289470
• PubChem CID: 697902

CALCULATED PROPERTIES

• Acid pKa: 2.953679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3458291
• LogD (pH = 7.4): -2.3220255
• Log P: 1.1587844
• Molar Refractivity: 55.1709 cm^3
• Polarizability: 21.365099 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 2.101

Product Information

• Purity: 95%