3-nitro-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 260491
• Molecular Formular: C3H2ClN3O4S
• Molecular Mass: 211.58368
• Monoisotopic Mass: 210.94545424
• SMILES: c1(c(S(=O)(=O)Cl)c[nH]n1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1n[nH]cc1S(=O)(=O)Cl
• InChI: InChI=1S/C3H2ClN3O4S/c4-12(10,11)2-1-5-6-3(2)7(8)9/h1H,(H,5,6)
• InChIKey: ZYXDISMDYUMDSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 3-nitro-1H-pyrazole-4-sulfonyl chloride
• Synonyms: 3-nitro-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD16042602
• PubChem SID: 164316401
• PubChem CID: 53534973

CALCULATED PROPERTIES

• Acid pKa: 6.673498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7301995
• LogD (pH = 7.4): -0.026193151
• Log P: 0.75817454
• Molar Refractivity: 41.5778 cm^3
• Polarizability: 15.576829 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -1.508

Product Information

• Purity: 95%