2-[4-(trifluoromethoxy)benzenesulfonamido]acetic acid

• ChemBase ID: 237683
• Molecular Formular: C9H8F3NO5S
• Molecular Mass: 299.2237296
• Monoisotopic Mass: 299.00752802
• SMILES: S(=O)(=O)(NCC(=O)O)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H8F3NO5S/c10-9(11,12)18-6-1-3-7(4-2-6)19(16,17)13-5-8(14)15/h1-4,13H,5H2,(H,14,15)
• InChIKey: QMBSEHPTXYDUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)benzenesulfonamido]acetic acid
• IUPAC Traditional name: 4-(trifluoromethoxy)benzenesulfonamidoacetic acid
• Synonyms: ({[4-(trifluoromethoxy)phenyl]sulfonyl}amino)acetic acid

Database IDs

• MDL Number: MFCD02091618
• PubChem SID: 164293593
• PubChem CID: 2473183

CALCULATED PROPERTIES

• Acid pKa: 2.5330064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1502993
• LogD (pH = 7.4): -1.7983918
• Log P: 1.7120476
• Molar Refractivity: 52.2675 cm^3
• Polarizability: 22.16977 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.075

Product Information

• Purity: 95%