6-amino-5-chloropyridine-3-sulfonic acid

• ChemBase ID: 89229
• Molecular Formular: C5H5ClN2O3S
• Molecular Mass: 208.6228
• Monoisotopic Mass: 207.97094071
• SMILES: n1c(c(cc(c1)S(=O)(=O)O)Cl)N
• Canonical SMILES: Nc1ncc(cc1Cl)S(=O)(=O)O
• InChI: InChI=1S/C5H5ClN2O3S/c6-4-1-3(12(9,10)11)2-8-5(4)7/h1-2H,(H2,7,8)(H,9,10,11)
• InChIKey: UGHIHWMRMNWPOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-chloropyridine-3-sulfonic acid
• IUPAC Traditional name: 6-amino-5-chloropyridine-3-sulfonic acid
• Synonyms: 2-Amino-3-chloropyridine-5-sulphonic acid

Database IDs

• MDL Number: MFCD03426663
• PubChem SID: 162076111
• PubChem CID: 1580652

CALCULATED PROPERTIES

• Acid pKa: -4.7514024
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0747757
• LogD (pH = 7.4): -2.070399
• Log P: -2.36062
• Molar Refractivity: 44.3423 cm^3
• Polarizability: 17.298195 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true