3-[(2,2,2-trifluoroethoxy)sulfonyl]benzoic acid

• ChemBase ID: 234630
• Molecular Formular: C9H7F3O5S
• Molecular Mass: 284.2090896
• Monoisotopic Mass: 283.99662898
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)OCC(F)(F)F
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)OCC(F)(F)F
• InChI: InChI=1S/C9H7F3O5S/c10-9(11,12)5-17-18(15,16)7-3-1-2-6(4-7)8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: JLDDCGZYTNFEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,2,2-trifluoroethoxy)sulfonyl]benzoic acid
• IUPAC Traditional name: 3-(2,2,2-trifluoroethoxysulfonyl)benzoic acid
• Synonyms: 3-[(2,2,2-trifluoroethoxy)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD06335191
• PubChem SID: 164290540
• PubChem CID: 2115225

CALCULATED PROPERTIES

• Acid pKa: 3.7163315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36176413
• LogD (pH = 7.4): -1.1540275
• Log P: 2.1447923
• Molar Refractivity: 53.8691 cm^3
• Polarizability: 20.976252 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.079

Product Information

• Purity: 95%