6-nitropyridine-3-sulfonyl chloride

• ChemBase ID: 274430
• Molecular Formular: C5H3ClN2O4S
• Molecular Mass: 222.60632
• Monoisotopic Mass: 221.95020527
• SMILES: S(=O)(=O)(c1cnc([N+](=O)[O-])cc1)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc(cn1)S(=O)(=O)Cl
• InChI: InChI=1S/C5H3ClN2O4S/c6-13(11,12)4-1-2-5(7-3-4)8(9)10/h1-3H
• InChIKey: VPVWJORISZTRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitropyridine-3-sulfonyl chloride
• IUPAC Traditional name: 6-nitropyridine-3-sulfonyl chloride
• Synonyms: 6-nitropyridine-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD16093673
• PubChem SID: 164330340
• PubChem CID: 53621969

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: 17.678175 Å^3
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): -1.404

Product Information

• Purity: 95%