3-(1-methyl-1H-pyrazol-5-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 76041
• Molecular Formular: C10H9ClN2O2S
• Molecular Mass: 256.70866
• Monoisotopic Mass: 256.00732622
• SMILES: S(=O)(=O)(c1cc(ccc1)c1ccnn1C)Cl
• Canonical SMILES: Cn1nccc1c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClN2O2S/c1-13-10(5-6-12-13)8-3-2-4-9(7-8)16(11,14)15/h2-7H,1H3
• InChIKey: XVYMMAKBNVXHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-5-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(2-methylpyrazol-3-yl)benzenesulfonyl chloride
• Synonyms: 3-(1-methyl-1H-pyrazol-5-yl)benzenesulfonyl chloride; 3-(1-Methyl-1H-pyrazol-5-yl)benzenesulphonyl chloride 97%

Database IDs

• CAS Number: 941716-85-4
• MDL Number: MFCD09817501
• PubChem SID: 162040959
• PubChem CID: 24229623

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9145228
• LogD (pH = 7.4): 1.914634
• Log P: 1.9146354
• Molar Refractivity: 74.1693 cm^3
• Polarizability: 25.864658 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%