3-[3-(trifluoromethyl)benzenesulfonamido]propanoic acid

• ChemBase ID: 230720
• Molecular Formular: C10H10F3NO4S
• Molecular Mass: 297.2509096
• Monoisotopic Mass: 297.02826347
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)ccc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H10F3NO4S/c11-10(12,13)7-2-1-3-8(6-7)19(17,18)14-5-4-9(15)16/h1-3,6,14H,4-5H2,(H,15,16)
• InChIKey: XNOHFTISYMPZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)benzenesulfonamido]propanoic acid
• IUPAC Traditional name: 3-[3-(trifluoromethyl)benzenesulfonamido]propanoic acid
• Synonyms: 3-(3-Trifluoromethyl-benzenesulfonylamino)-propionic acid

Database IDs

• MDL Number: MFCD03620134
• PubChem SID: 164286630
• PubChem CID: 697903

CALCULATED PROPERTIES

• Acid pKa: 3.513588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5828224
• LogD (pH = 7.4): -1.9764626
• Log P: 1.3957971
• Molar Refractivity: 59.8703 cm^3
• Polarizability: 23.143353 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.178

Product Information

• Purity: 95%