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

• ChemBase ID: 238157
• Molecular Formular: C10H8BrClN2O3S
• Molecular Mass: 351.60412
• Monoisotopic Mass: 349.91275281
• SMILES: S(=O)(=O)(c1cc(n2ncc(c2)Br)ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Cl)n1ncc(c1)Br
• InChI: InChI=1S/C10H8BrClN2O3S/c1-17-9-3-2-8(4-10(9)18(12,15)16)14-6-7(11)5-13-14/h2-6H,1H3
• InChIKey: WSEICCKMXOYOJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22391971
• PubChem SID: 164294067
• PubChem CID: 71756106

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6164389
• LogD (pH = 7.4): 2.6164486
• Log P: 2.6164486
• Molar Refractivity: 72.6999 cm^3
• Polarizability: 28.966515 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.31

Product Information

• Purity: 95%