5-(1,3-oxazol-5-yl)thiophene-2-sulfonyl chloride

• ChemBase ID: 80634
• Molecular Formular: C7H4ClNO3S2
• Molecular Mass: 249.69456
• Monoisotopic Mass: 248.93211267
• SMILES: S(=O)(=O)(c1ccc(s1)c1cnco1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(s1)c1cnco1
• InChI: InChI=1S/C7H4ClNO3S2/c8-14(10,11)7-2-1-6(13-7)5-3-9-4-12-5/h1-4H
• InChIKey: MAGTZUMWQUDWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-oxazol-5-yl)thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-(1,3-oxazol-5-yl)thiophene-2-sulfonyl chloride
• Synonyms: 5-(1,3-oxazol-5-yl)-2-thiophenesulfonyl chloride; 5-(1,3-Oxazol-5-yl)thiophene-2-sulphonyl chloride; 5-(1,3-oxazol-5-yl)thiophene-2-sulfonyl chloride

Database IDs

• CAS Number: 321309-40-4
• MDL Number: MFCD02681961
• PubChem SID: 162067754
• PubChem CID: 2776411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3718091
• LogD (pH = 7.4): 1.3718107
• Log P: 1.3718107
• Molar Refractivity: 52.0251 cm^3
• Polarizability: 22.138496 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-80°C
• Hydrophobicity(logP): -0.158

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%