5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonyl chloride

• ChemBase ID: 83140
• Molecular Formular: C7H4Cl2N2O3S2
• Molecular Mass: 299.15426
• Monoisotopic Mass: 297.90403936
• SMILES: S(=O)(=O)(c1ccc(c2noc(n2)CCl)s1)Cl
• Canonical SMILES: ClCc1onc(n1)c1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4Cl2N2O3S2/c8-3-5-10-7(11-14-5)4-1-2-6(15-4)16(9,12)13/h1-2H,3H2
• InChIKey: SBJSVTQEOYREFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonyl chloride
• Synonyms: 5-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-2-thiophenesulphonyl chloride

Database IDs

• CAS Number: 423768-39-2
• MDL Number: MFCD03086217
• PubChem SID: 162070259
• PubChem CID: 2779688

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.550741
• LogD (pH = 7.4): 2.550741
• Log P: 2.550741
• Molar Refractivity: 71.5231 cm^3
• Polarizability: 24.48305 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true