3-amino-4-fluorobenzene-1-sulfonic acid

• ChemBase ID: 44824
• Molecular Formular: C6H6FNO3S
• Molecular Mass: 191.1801432
• Monoisotopic Mass: 191.00524228
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)N)O
• Canonical SMILES: Fc1ccc(cc1N)S(=O)(=O)O
• InChI: InChI=1S/C6H6FNO3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,8H2,(H,9,10,11)
• InChIKey: NLCRWSSYHCTAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-fluorobenzene-1-sulfonic acid
• IUPAC Traditional name: 3-amino-4-fluorobenzenesulfonic acid
• Synonyms: 3-Amino-4-fluorobenzenesulfonic acid; 3-Amino-4-fluorobenzenesulphonic acid

Database IDs

• CAS Number: 349-64-4
• MDL Number: MFCD12025945
• PubChem SID: 162049587
• PubChem CID: 15569566

CALCULATED PROPERTIES

• Acid pKa: -3.9924371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.903563
• LogD (pH = 7.4): -1.9084082
• Log P: 0.22986843
• Molar Refractivity: 41.5973 cm^3
• Polarizability: 15.94066 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%