3-(1,3-oxazol-5-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 54289
• Molecular Formular: C9H6ClNO3S
• Molecular Mass: 243.66684
• Monoisotopic Mass: 242.97569174
• SMILES: S(=O)(=O)(c1cc(c2ocnc2)ccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc(c1)c1cnco1
• InChI: InChI=1S/C9H6ClNO3S/c10-15(12,13)8-3-1-2-7(4-8)9-5-11-6-14-9/h1-6H
• InChIKey: NVZBCBJNRFKVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-oxazol-5-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(1,3-oxazol-5-yl)benzenesulfonyl chloride
• Synonyms: 3-Oxazol-5-yl-benzenesulfonyl chloride

Database IDs

• CAS Number: 499770-75-1
• MDL Number: MFCD03407346
• PubChem SID: 162059052
• PubChem CID: 2794576

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4286612
• LogD (pH = 7.4): 1.4286666
• Log P: 1.4286667
• Molar Refractivity: 55.9753 cm^3
• Polarizability: 23.324736 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%