4-(5-sulfanyl-1,3,4-oxadiazol-2-yl)benzoic acid

• ChemBase ID: 234911
• Molecular Formular: C9H6N2O3S
• Molecular Mass: 222.22054
• Monoisotopic Mass: 222.00991306
• SMILES: o1c(nnc1S)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1nnc(o1)S
• InChI: InChI=1S/C9H6N2O3S/c12-8(13)6-3-1-5(2-4-6)7-10-11-9(15)14-7/h1-4H,(H,11,15)(H,12,13)
• InChIKey: YVUSBBGIDJYPPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196361
• PubChem SID: 164290821
• PubChem CID: 22972166

CALCULATED PROPERTIES

• Acid pKa: 3.699685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3956198
• LogD (pH = 7.4): -2.354275
• Log P: 1.4144958
• Molar Refractivity: 66.8245 cm^3
• Polarizability: 21.183931 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%