2-(1H-imidazol-1-ylmethyl)benzene-1-sulfonyl chloride hydrochloride

• ChemBase ID: 247394
• Molecular Formular: C10H10Cl2N2O2S
• Molecular Mass: 293.1696
• Monoisotopic Mass: 291.98400393
• SMILES: S(=O)(=O)(c1c(Cn2cncc2)cccc1)Cl.Cl
• Canonical SMILES: ClS(=O)(=O)c1ccccc1Cn1cncc1.Cl
• InChI: InChI=1S/C10H9ClN2O2S.ClH/c11-16(14,15)10-4-2-1-3-9(10)7-13-6-5-12-8-13;/h1-6,8H,7H2;1H
• InChIKey: NLEJXYXYFUUOOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-ylmethyl)benzene-1-sulfonyl chloride hydrochloride
• IUPAC Traditional name: 2-(imidazol-1-ylmethyl)benzenesulfonyl chloride hydrochloride
• Synonyms: 2-(1H-imidazol-1-ylmethyl)benzene-1-sulfonyl chloride hydrochloride

Database IDs

• PubChem SID: 164303304
• PubChem CID: 71758211

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2211133
• LogD (pH = 7.4): 1.6857133
• Log P: 1.749228
• Molar Refractivity: 62.7163 cm^3
• Polarizability: 24.5765 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.467

Product Information

• Purity: 95%