5-amino-2-fluorobenzene-1-sulfonic acid

• ChemBase ID: 284849
• Molecular Formular: C6H6FNO3S
• Molecular Mass: 191.1801432
• Monoisotopic Mass: 191.00524228
• SMILES: S(=O)(=O)(c1cc(N)ccc1F)O
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)O)F
• InChI: InChI=1S/C6H6FNO3S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-3H,8H2,(H,9,10,11)
• InChIKey: JXRZCHPTZXGPTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-fluorobenzene-1-sulfonic acid
• IUPAC Traditional name: 5-amino-2-fluorobenzenesulfonic acid
• Synonyms: 5-amino-2-fluorobenzene-1-sulfonic acid

Database IDs

• MDL Number: MFCD01861146
• PubChem SID: 180670380
• PubChem CID: 12904371

CALCULATED PROPERTIES

• Acid pKa: -4.0914445
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7579708
• LogD (pH = 7.4): -1.9062053
• Log P: 0.24609226
• Molar Refractivity: 41.5973 cm^3
• Polarizability: 15.94114 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.449

Product Information

• Purity: 95%