2-(1,2-oxazol-5-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 247946
• Molecular Formular: C9H6ClNO3S
• Molecular Mass: 243.66684
• Monoisotopic Mass: 242.97569174
• SMILES: S(=O)(=O)(c1c(c2oncc2)cccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccccc1c1ccno1
• InChI: InChI=1S/C9H6ClNO3S/c10-15(12,13)9-4-2-1-3-7(9)8-5-6-11-14-8/h1-6H
• InChIKey: JMEYKLPFXXZHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-oxazol-5-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-(1,2-oxazol-5-yl)benzenesulfonyl chloride
• Synonyms: 2-(1,2-oxazol-5-yl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19201106
• PubChem SID: 164303856
• PubChem CID: 13489811

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8513198
• LogD (pH = 7.4): 1.8513207
• Log P: 1.8513207
• Molar Refractivity: 56.7079 cm^3
• Polarizability: 23.336819 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.247

Product Information

• Purity: 95%