4-(1,3-oxazol-5-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 54288
• Molecular Formular: C9H6ClNO3S
• Molecular Mass: 243.66684
• Monoisotopic Mass: 242.97569174
• SMILES: O=S(=O)(c1ccc(c2cnco2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)c1cnco1
• InChI: InChI=1S/C9H6ClNO3S/c10-15(12,13)8-3-1-7(2-4-8)9-5-11-6-14-9/h1-6H
• InChIKey: QCGUTLAPXWBIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-oxazol-5-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(1,3-oxazol-5-yl)benzenesulfonyl chloride
• Synonyms: 4-Oxazol-5-yl-benzenesulfonyl chloride; 4-(1,3-oxazol-5-yl)benzenesulfonyl chloride; 5-[4-(Chlorosulphonyl)phenyl]-1,3-oxazole; 4-(1,3-Oxazol-5-yl)benzenesulphonyl chloride; 4-(oxazol-5-yl)benzene-1-sulfonyl chloride

Database IDs

• CAS Number: 337508-66-4
• MDL Number: MFCD02681962
• PubChem SID: 162059051
• PubChem CID: 2776415

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4286617
• LogD (pH = 7.4): 1.4286667
• Log P: 1.4286667
• Molar Refractivity: 55.9753 cm^3
• Polarizability: 23.32611 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Air Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%