2-[3,5-bis(trifluoromethyl)benzenesulfonamido]acetic acid

• ChemBase ID: 232820
• Molecular Formular: C10H7F6NO4S
• Molecular Mass: 351.2222992
• Monoisotopic Mass: 350.99999803
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H7F6NO4S/c11-9(12,13)5-1-6(10(14,15)16)3-7(2-5)22(20,21)17-4-8(18)19/h1-3,17H,4H2,(H,18,19)
• InChIKey: BVYFBBWIOJKBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(trifluoromethyl)benzenesulfonamido]acetic acid
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)benzenesulfonamidoacetic acid
• Synonyms: ({[3,5-bis(trifluoromethyl)phenyl]sulfonyl}amino)acetic acid

Database IDs

• MDL Number: MFCD04627362
• PubChem SID: 164288730
• PubChem CID: 3717953

CALCULATED PROPERTIES

• Acid pKa: 2.4988117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.85230404
• LogD (pH = 7.4): -1.4762694
• Log P: 2.036633
• Molar Refractivity: 61.1446 cm^3
• Polarizability: 23.062574 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.169

Product Information

• Purity: 95%