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

• ChemBase ID: 123637
• Molecular Formular: C10H9ClN2O3S
• Molecular Mass: 272.70806
• Monoisotopic Mass: 272.00224084
• SMILES: S(=O)(=O)(c1cc(n2nccc2)ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)n1cccn1
• InChI: InChI=1S/C10H9ClN2O3S/c1-16-9-4-3-8(13-6-2-5-12-13)7-10(9)17(11,14)15/h2-7H,1H3
• InChIKey: KUDGOSQVGJNNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13176406
• PubChem SID: 162217990
• PubChem CID: 49651900

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.847639
• LogD (pH = 7.4): 1.8476954
• Log P: 1.8476961
• Molar Refractivity: 65.0771 cm^3
• Polarizability: 26.011341 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true