potassium 2-amino-4-(trifluoromethyl)benzene-1-sulfonate

• ChemBase ID: 113325
• Molecular Formular: C7H5F3KNO3S
• Molecular Mass: 279.2780096
• Monoisotopic Mass: 278.95793037
• SMILES: S(=O)(=O)(c1c(cc(C(F)(F)F)cc1)N)[O-].[K+]
• Canonical SMILES: Nc1cc(ccc1S(=O)(=O)[O-])C(F)(F)F.[K+]
• InChI: InChI=1S/C7H6F3NO3S.K/c8-7(9,10)4-1-2-6(5(11)3-4)15(12,13)14;/h1-3H,11H2,(H,12,13,14);/q;+1/p-1
• InChIKey: WYMOHQNFYAQMBE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-amino-4-(trifluoromethyl)benzene-1-sulfonate
• IUPAC Traditional name: potassium 2-amino-4-(trifluoromethyl)benzenesulfonate
• Synonyms: Potassium 2-amino-4-(trifluoromethyl)benzenesulfonate

Database IDs

• MDL Number: MFCD03087879
• PubChem SID: 162098883
• PubChem CID: 23667421

CALCULATED PROPERTIES

• Acid pKa: -4.467945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1687379
• LogD (pH = 7.4): -1.1732657
• Log P: 0.9638852
• Molar Refractivity: 46.2329 cm^3
• Polarizability: 17.49795 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.10076

Product Information

• Purity: 95+%
• Salt Data: K+