4-chloropyridine-3-sulfonamide hydrochloride

• ChemBase ID: 291988
• Molecular Formular: C5H6Cl2N2O2S
• Molecular Mass: 229.08434
• Monoisotopic Mass: 227.9527038
• SMILES: O=S(=O)(c1c(Cl)ccnc1)N.Cl
• Canonical SMILES: Clc1ccncc1S(=O)(=O)N.Cl
• InChI: InChI=1S/C5H5ClN2O2S.ClH/c6-4-1-2-8-3-5(4)11(7,9)10;/h1-3H,(H2,7,9,10);1H
• InChIKey: RAIVMAIHVBXNRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyridine-3-sulfonamide hydrochloride
• IUPAC Traditional name: 4-chloropyridine-3-sulfonamide hydrochloride
• Synonyms: 4-Chloropyridine-3-sulfonamide hydrochloride

Database IDs

• CAS Number: 777854-85-0
• MDL Number: MFCD04038136
• PubChem SID: 180677519
• PubChem CID: 23117096

CALCULATED PROPERTIES

• Acid pKa: 8.464101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03477299
• LogD (pH = 7.4): -0.06603999
• Log P: -0.034351166
• Molar Refractivity: 40.8638 cm^3
• Polarizability: 16.762808 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%