3-[4-(trifluoromethoxy)benzenesulfonamido]propanoic acid

• ChemBase ID: 238404
• Molecular Formular: C10H10F3NO5S
• Molecular Mass: 313.2503096
• Monoisotopic Mass: 313.02317809
• SMILES: S(=O)(=O)(c1ccc(OC(F)(F)F)cc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C10H10F3NO5S/c11-10(12,13)19-7-1-3-8(4-2-7)20(17,18)14-6-5-9(15)16/h1-4,14H,5-6H2,(H,15,16)
• InChIKey: QXNDNTYCVWRFGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethoxy)benzenesulfonamido]propanoic acid
• IUPAC Traditional name: 3-[4-(trifluoromethoxy)benzenesulfonamido]propanoic acid
• Synonyms: 3-({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)propanoic acid

Database IDs

• MDL Number: MFCD06353540
• PubChem SID: 164294314
• PubChem CID: 2473194

CALCULATED PROPERTIES

• Acid pKa: 3.0854206
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43507653
• LogD (pH = 7.4): -1.5149567
• Log P: 1.9490603
• Molar Refractivity: 56.9669 cm^3
• Polarizability: 23.942999 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.153

Product Information

• Purity: 95%