3-[5-(methanesulfonylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid

• ChemBase ID: 247309
• Molecular Formular: C11H10N2O5S
• Molecular Mass: 282.2725
• Monoisotopic Mass: 282.03104243
• SMILES: c1(oc(nn1)c1cc(C(=O)O)ccc1)CS(=O)(=O)C
• Canonical SMILES: OC(=O)c1cccc(c1)c1nnc(o1)CS(=O)(=O)C
• InChI: InChI=1S/C11H10N2O5S/c1-19(16,17)6-9-12-13-10(18-9)7-3-2-4-8(5-7)11(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: SZVBQCXQIISJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(methanesulfonylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
• IUPAC Traditional name: 3-[5-(methanesulfonylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
• Synonyms: 3-[5-(methanesulfonylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid

Database IDs

• MDL Number: MFCD19564162
• PubChem SID: 164303219
• PubChem CID: 64012250

CALCULATED PROPERTIES

• Acid pKa: 3.8911064
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9972408
• LogD (pH = 7.4): -3.6011353
• Log P: -0.38297164
• Molar Refractivity: 77.507 cm^3
• Polarizability: 26.044397 Å^3
• Polar Surface Area: 110.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.309

Product Information

• Purity: 95%