2-nitropyridine-3-sulfonyl chloride

• ChemBase ID: 280714
• Molecular Formular: C5H3ClN2O4S
• Molecular Mass: 222.60632
• Monoisotopic Mass: 221.95020527
• SMILES: c1(c(S(=O)(=O)Cl)cccn1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ncccc1S(=O)(=O)Cl
• InChI: InChI=1S/C5H3ClN2O4S/c6-13(11,12)4-2-1-3-7-5(4)8(9)10/h1-3H
• InChIKey: FOINOHBVVDEHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitropyridine-3-sulfonyl chloride
• IUPAC Traditional name: 2-nitropyridine-3-sulfonyl chloride
• Synonyms: 2-nitropyridine-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD20441589
• PubChem SID: 180666245
• PubChem CID: 54595364

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2363181
• LogD (pH = 7.4): 1.2363181
• Log P: 1.2363181
• Molar Refractivity: 45.7335 cm^3
• Polarizability: 17.682302 Å^3
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): -1.404

Product Information

• Purity: 95%