methyl 3-sulfamoyl-5-(trifluoromethyl)benzoate

• ChemBase ID: 268773
• Molecular Formular: C9H8F3NO4S
• Molecular Mass: 283.2243296
• Monoisotopic Mass: 283.0126134
• SMILES: S(=O)(=O)(c1cc(C(F)(F)F)cc(C(=O)OC)c1)N
• Canonical SMILES: COC(=O)c1cc(cc(c1)S(=O)(=O)N)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO4S/c1-17-8(14)5-2-6(9(10,11)12)4-7(3-5)18(13,15)16/h2-4H,1H3,(H2,13,15,16)
• InChIKey: QHAVGCPXJJMNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-sulfamoyl-5-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 3-sulfamoyl-5-(trifluoromethyl)benzoate
• Synonyms: methyl 3-sulfamoyl-5-(trifluoromethyl)benzoate

Database IDs

• MDL Number: MFCD16622201
• PubChem SID: 164324683
• PubChem CID: 47003414

CALCULATED PROPERTIES

• Acid pKa: 9.677566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4605764
• LogD (pH = 7.4): 1.4585774
• Log P: 1.460602
• Molar Refractivity: 56.2149 cm^3
• Polarizability: 21.556307 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.757

Product Information

• Purity: 95%