2-{[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl}acetic acid

• ChemBase ID: 235049
• Molecular Formular: C11H12N2O5S2
• Molecular Mass: 316.35338
• Monoisotopic Mass: 316.01876349
• SMILES: S(=O)(=O)(c1cc2nc(oc2cc1)SCC(=O)O)N(C)C
• Canonical SMILES: OC(=O)CSc1nc2c(o1)ccc(c2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C11H12N2O5S2/c1-13(2)20(16,17)7-3-4-9-8(5-7)12-11(18-9)19-6-10(14)15/h3-5H,6H2,1-2H3,(H,14,15)
• InChIKey: UZMXVJYFIKMHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(dimethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl}acetic acid
• Synonyms: ({5-[(dimethylamino)sulfonyl]-1,3-benzoxazol-2-yl}thio)acetic acid

Database IDs

• MDL Number: MFCD06337056
• PubChem SID: 164290959
• PubChem CID: 2120353

CALCULATED PROPERTIES

• Acid pKa: 3.343967
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.288689
• LogD (pH = 7.4): -2.564046
• Log P: 0.85236484
• Molar Refractivity: 73.1388 cm^3
• Polarizability: 30.169132 Å^3
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.052

Product Information

• Purity: 95%