2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]acetic acid

• ChemBase ID: 233583
• Molecular Formular: C9H7ClF3NO4S
• Molecular Mass: 317.6693896
• Monoisotopic Mass: 316.97364105
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)c(cc1)Cl)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C9H7ClF3NO4S/c10-7-2-1-5(3-6(7)9(11,12)13)19(17,18)14-4-8(15)16/h1-3,14H,4H2,(H,15,16)
• InChIKey: JLLFMPMRMQHVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-3-(trifluoromethyl)benzenesulfonamido]acetic acid
• IUPAC Traditional name: 4-chloro-3-(trifluoromethyl)benzenesulfonamidoacetic acid
• Synonyms: ({[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)acetic acid

Database IDs

• MDL Number: MFCD03619019
• PubChem SID: 164289493
• PubChem CID: 1385684

CALCULATED PROPERTIES

• Acid pKa: 2.7114985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.95396006
• LogD (pH = 7.4): -1.7406727
• Log P: 1.7628291
• Molar Refractivity: 59.9757 cm^3
• Polarizability: 23.390774 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.719

Product Information

• Purity: 95%