1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 22402
• Molecular Formular: C3H3ClN2O2S
• Molecular Mass: 166.58612
• Monoisotopic Mass: 165.96037603
• SMILES: [nH]1ncc(c1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1c[nH]nc1
• InChI: InChI=1S/C3H3ClN2O2S/c4-9(7,8)3-1-5-6-2-3/h1-2H,(H,5,6)
• InChIKey: MRPFJQLRQGTKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1H-pyrazole-4-sulfonyl chloride
• Synonyms: 4-Chlorosulfonylpyrazole; 1H-pyrazole-4-sulfonyl chloride

Database IDs

• CAS Number: 438630-64-9; 288148-34-5
• MDL Number: MFCD09701481
• PubChem SID: 160985709
• PubChem CID: 22733127

CALCULATED PROPERTIES

• Acid pKa: 7.186554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21494877
• LogD (pH = 7.4): -0.19176401
• Log P: 0.22373283
• Molar Refractivity: 33.9396 cm^3
• Polarizability: 13.412551 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -1.731

Safety Information

• TSCA Listed: false

Product Information

• Purity: 95%; 97%