4-sulfamoyl-2-(trifluoromethoxy)benzoic acid

• ChemBase ID: 241033
• Molecular Formular: C8H6F3NO5S
• Molecular Mass: 285.1971496
• Monoisotopic Mass: 284.99187796
• SMILES: S(=O)(=O)(c1cc(c(C(=O)O)cc1)OC(F)(F)F)N
• Canonical SMILES: OC(=O)c1ccc(cc1OC(F)(F)F)S(=O)(=O)N
• InChI: InChI=1S/C8H6F3NO5S/c9-8(10,11)17-6-3-4(18(12,15)16)1-2-5(6)7(13)14/h1-3H,(H,13,14)(H2,12,15,16)
• InChIKey: RQILWKFCOMKGRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-sulfamoyl-2-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 4-sulfamoyl-2-(trifluoromethoxy)benzoic acid
• Synonyms: 4-sulfamoyl-2-(trifluoromethoxy)benzoic acid

Database IDs

• MDL Number: MFCD22578461
• PubChem SID: 164296943
• PubChem CID: 71756690

CALCULATED PROPERTIES

• Acid pKa: 2.9915938
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.80226564
• LogD (pH = 7.4): -1.8081878
• Log P: 1.6679711
• Molar Refractivity: 48.5424 cm^3
• Polarizability: 20.38388 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.215

Product Information

• Purity: 95%