1-[3-(chlorosulfonyl)-4-methylphenyl]-1H-pyrazole-4-sulfonyl chloride

• ChemBase ID: 274385
• Molecular Formular: C10H8Cl2N2O4S2
• Molecular Mass: 355.21752
• Monoisotopic Mass: 353.93025411
• SMILES: S(=O)(=O)(c1cn(nc1)c1cc(S(=O)(=O)Cl)c(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)Cl)n1ncc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H8Cl2N2O4S2/c1-7-2-3-8(4-10(7)20(12,17)18)14-6-9(5-13-14)19(11,15)16/h2-6H,1H3
• InChIKey: QTNDIXBFGVRJFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(chlorosulfonyl)-4-methylphenyl]-1H-pyrazole-4-sulfonyl chloride
• IUPAC Traditional name: 1-[3-(chlorosulfonyl)-4-methylphenyl]pyrazole-4-sulfonyl chloride
• Synonyms: 1-[3-(chlorosulfonyl)-4-methylphenyl]-1H-pyrazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD18838796
• PubChem SID: 164330295
• PubChem CID: 54593144

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4650908
• LogD (pH = 7.4): 2.4650917
• Log P: 2.4650917
• Molar Refractivity: 77.8493 cm^3
• Polarizability: 31.444038 Å^3
• Polar Surface Area: 86.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): -1.249

Product Information

• Purity: 95%