5-(1,2-oxazol-5-yl)furan-2-sulfonyl chloride

• ChemBase ID: 120771
• Molecular Formular: C7H4ClNO4S
• Molecular Mass: 233.62896
• Monoisotopic Mass: 232.95495629
• SMILES: S(=O)(=O)(c1oc(c2oncc2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(o1)c1ccno1
• InChI: InChI=1S/C7H4ClNO4S/c8-14(10,11)7-2-1-5(12-7)6-3-4-9-13-6/h1-4H
• InChIKey: AWYRXMXRSGZTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2-oxazol-5-yl)furan-2-sulfonyl chloride
• IUPAC Traditional name: 5-(1,2-oxazol-5-yl)furan-2-sulfonyl chloride
• Synonyms: 5-(5-isoxazolyl)-2-furansulfonyl chloride; 5-(5-Isoxazolyl)-2-furansulfonyl chloride; 5-(isoxazol-5-yl)furan-2-sulfonyl chloride

Database IDs

• CAS Number: 551930-54-2
• MDL Number: MFCD02187483
• PubChem SID: 162215124
• PubChem CID: 2765644

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0008581
• LogD (pH = 7.4): 1.0008584
• Log P: 1.0008584
• Molar Refractivity: 48.3521 cm^3
• Polarizability: 20.356268 Å^3
• Polar Surface Area: 73.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H4ClNO4S

DETAILS

Sigma Aldrich - CBR00092

Other Notes
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