2-(2,3,4-trifluorobenzenesulfonamido)acetic acid

• ChemBase ID: 233878
• Molecular Formular: C8H6F3NO4S
• Molecular Mass: 269.1977496
• Monoisotopic Mass: 268.99696334
• SMILES: S(=O)(=O)(c1c(c(c(cc1)F)F)F)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C8H6F3NO4S/c9-4-1-2-5(8(11)7(4)10)17(15,16)12-3-6(13)14/h1-2,12H,3H2,(H,13,14)
• InChIKey: YFDLVBJUNIEITC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,4-trifluorobenzenesulfonamido)acetic acid
• IUPAC Traditional name: 2,3,4-trifluorobenzenesulfonamidoacetic acid
• Synonyms: {[(2,3,4-trifluorophenyl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD04625521
• PubChem SID: 164289788
• PubChem CID: 2405271

CALCULATED PROPERTIES

• Acid pKa: 2.3165927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3164654
• LogD (pH = 7.4): -3.0081887
• Log P: 0.7090418
• Molar Refractivity: 49.8464 cm^3
• Polarizability: 19.514076 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%