2-amino-4-(trifluoromethyl)benzene-1-sulfonic acid

• ChemBase ID: 229954
• Molecular Formular: C7H6F3NO3S
• Molecular Mass: 241.1876496
• Monoisotopic Mass: 241.00204872
• SMILES: S(=O)(=O)(c1c(cc(C(F)(F)F)cc1)N)O
• Canonical SMILES: Nc1cc(ccc1S(=O)(=O)O)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO3S/c8-7(9,10)4-1-2-6(5(11)3-4)15(12,13)14/h1-3H,11H2,(H,12,13,14)
• InChIKey: LHIOGENQCVAALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(trifluoromethyl)benzene-1-sulfonic acid
• IUPAC Traditional name: 2-amino-4-(trifluoromethyl)benzenesulfonic acid
• Synonyms: 2-Amino-4-trifluoromethyl-benzenesulfonic acid

Database IDs

• CAS Number: 1513-44-6
• MDL Number: MFCD00036074
• PubChem SID: 164285864
• PubChem CID: 73933

CALCULATED PROPERTIES

• Acid pKa: -4.467945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1687379
• LogD (pH = 7.4): -1.1732657
• Log P: 0.9638852
• Molar Refractivity: 47.3546 cm^3
• Polarizability: 17.599009 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.499

Product Information

• Purity: 95%