2-methyl-5-(1H-pyrazol-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 124129
• Molecular Formular: C10H9ClN2O2S
• Molecular Mass: 256.70866
• Monoisotopic Mass: 256.00732622
• SMILES: S(=O)(=O)(c1cc(n2nccc2)ccc1C)Cl
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)Cl)n1cccn1
• InChI: InChI=1S/C10H9ClN2O2S/c1-8-3-4-9(13-6-2-5-12-13)7-10(8)16(11,14)15/h2-7H,1H3
• InChIKey: VTDPIPJSPHXLRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(1H-pyrazol-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-methyl-5-(pyrazol-1-yl)benzenesulfonyl chloride
• Synonyms: 2-methyl-5-(1H-pyrazol-1-yl)benzene-1-sulfonyl chloride; 2-methyl-5-(1H-pyrazol-1-yl)benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD16090123
• PubChem SID: 162218482
• PubChem CID: 49651980

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5187316
• LogD (pH = 7.4): 2.518788
• Log P: 2.5187888
• Molar Refractivity: 63.6551 cm^3
• Polarizability: 25.219423 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true