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

• ChemBase ID: 233588
• Molecular Formular: C10H10F3NO4S
• Molecular Mass: 297.2509096
• Monoisotopic Mass: 297.02826347
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H10F3NO4S/c11-10(12,13)7-3-1-2-4-8(7)19(17,18)14-6-5-9(15)16/h1-4,14H,5-6H2,(H,15,16)
• InChIKey: IHCFNIXTIKJHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03619006
• PubChem SID: 164289498
• PubChem CID: 697784

CALCULATED PROPERTIES

• Acid pKa: 3.5228925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5740126
• LogD (pH = 7.4): -1.9848294
• Log P: 1.3957971
• Molar Refractivity: 59.8703 cm^3
• Polarizability: 23.14445 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.678

Product Information

• Purity: 95%