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

• ChemBase ID: 78321
• Molecular Formular: C9H6ClNO3S
• Molecular Mass: 243.66684
• Monoisotopic Mass: 242.97569174
• SMILES: o1cc(c2ccc(cc2)S(=O)(=O)Cl)nc1
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)c1cocn1
• InChI: InChI=1S/C9H6ClNO3S/c10-15(12,13)8-3-1-7(2-4-8)9-5-14-6-11-9/h1-6H
• InChIKey: UIPQZZJYCHEWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 954368-94-6
• PubChem SID: 162043090
• PubChem CID: 51341951

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8945154
• LogD (pH = 7.4): 1.8945159
• Log P: 1.8945159
• Molar Refractivity: 55.7258 cm^3
• Polarizability: 23.324087 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Air Sensitive/Store under Argon

Product Information

• Purity: 97%