ethyl 3-[5-(chlorosulfonyl)thiophen-2-yl]-1,2,4-oxadiazole-5-carboxylate

• ChemBase ID: 83141
• Molecular Formular: C9H7ClN2O5S2
• Molecular Mass: 322.74528
• Monoisotopic Mass: 321.94849101
• SMILES: n1c(onc1c1ccc(s1)S(=O)(=O)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1onc(n1)c1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClN2O5S2/c1-2-16-9(13)8-11-7(12-17-8)5-3-4-6(18-5)19(10,14)15/h3-4H,2H2,1H3
• InChIKey: IDEJMYVAFDHGJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[5-(chlorosulfonyl)thiophen-2-yl]-1,2,4-oxadiazole-5-carboxylate
• IUPAC Traditional name: ethyl 3-[5-(chlorosulfonyl)thiophen-2-yl]-1,2,4-oxadiazole-5-carboxylate
• Synonyms: ethyl 3-[5-(chlorosulphonyl)-2-thienyl]-1,2,4-oxadiazole-5-carboxylate

Database IDs

• CAS Number: 388088-70-8
• MDL Number: MFCD03086218
• PubChem SID: 162070260
• PubChem CID: 2779690

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.165199
• LogD (pH = 7.4): 2.165199
• Log P: 2.165199
• Molar Refractivity: 78.5803 cm^3
• Polarizability: 27.104053 Å^3
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true