5-(4-bromo-1H-pyrazol-1-yl)-2-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 238156
• Molecular Formular: C10H8BrClN2O2S
• Molecular Mass: 335.60472
• Monoisotopic Mass: 333.91783819
• SMILES: S(=O)(=O)(c1cc(n2ncc(c2)Br)ccc1C)Cl
• Canonical SMILES: Brc1cnn(c1)c1ccc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C10H8BrClN2O2S/c1-7-2-3-9(4-10(7)17(12,15)16)14-6-8(11)5-13-14/h2-6H,1H3
• InChIKey: MGCBSWBZXZKYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromo-1H-pyrazol-1-yl)-2-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-(4-bromopyrazol-1-yl)-2-methylbenzenesulfonyl chloride
• Synonyms: 5-(4-bromo-1H-pyrazol-1-yl)-2-methylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22391970
• PubChem SID: 164294066
• PubChem CID: 71756105

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2875316
• LogD (pH = 7.4): 3.2875412
• Log P: 3.2875414
• Molar Refractivity: 71.2779 cm^3
• Polarizability: 28.139435 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.679

Product Information

• Purity: 95%