4-(1,2-oxazol-5-yl)thiophene-2-sulfonyl chloride

• ChemBase ID: 124427
• Molecular Formular: C7H4ClNO3S2
• Molecular Mass: 249.69456
• Monoisotopic Mass: 248.93211267
• SMILES: S(=O)(=O)(c1cc(c2oncc2)cs1)Cl
• Canonical SMILES: ClS(=O)(=O)c1scc(c1)c1ccno1
• InChI: InChI=1S/C7H4ClNO3S2/c8-14(10,11)7-3-5(4-13-7)6-1-2-9-12-6/h1-4H
• InChIKey: BJBJAMREHYSGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2-oxazol-5-yl)thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 4-(1,2-oxazol-5-yl)thiophene-2-sulfonyl chloride
• Synonyms: 4-(isoxazol-5-yl)thiophene-2-sulfonyl chloride; 4-(5-isoxazolyl)-2-thiophenesulfonyl chloride

Database IDs

• CAS Number: 1060817-63-1
• MDL Number: MFCD11054004
• PubChem SID: 162218780
• PubChem CID: 45791198

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7977571
• LogD (pH = 7.4): 1.7977586
• Log P: 1.7977587
• Molar Refractivity: 52.9736 cm^3
• Polarizability: 22.135256 Å^3
• Polar Surface Area: 60.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true