2-(1,2-oxazol-4-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 247662
• Molecular Formular: C9H6ClNO3S
• Molecular Mass: 243.66684
• Monoisotopic Mass: 242.97569174
• SMILES: S(=O)(=O)(c1c(c2conc2)cccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccccc1c1conc1
• InChI: InChI=1S/C9H6ClNO3S/c10-15(12,13)9-4-2-1-3-8(9)7-5-11-14-6-7/h1-6H
• InChIKey: HIJGTLBKCFNWSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-oxazol-4-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-(1,2-oxazol-4-yl)benzenesulfonyl chloride
• Synonyms: 2-(1,2-oxazol-4-yl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19201105
• PubChem SID: 164303572
• PubChem CID: 13489812

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9313195
• LogD (pH = 7.4): 1.9313196
• Log P: 1.9313196
• Molar Refractivity: 56.8304 cm^3
• Polarizability: 23.334766 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.037

Product Information

• Purity: 95%