2-(2-oxo-6-sulfamoyl-2,3-dihydro-1,3-benzoxazol-3-yl)acetic acid

• ChemBase ID: 253303
• Molecular Formular: C9H8N2O6S
• Molecular Mass: 272.23462
• Monoisotopic Mass: 272.01030699
• SMILES: n1(c(=O)oc2c1ccc(S(=O)(=O)N)c2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)oc2c1ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C9H8N2O6S/c10-18(15,16)5-1-2-6-7(3-5)17-9(14)11(6)4-8(12)13/h1-3H,4H2,(H,12,13)(H2,10,15,16)
• InChIKey: BMGRDOBVZXLURN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-6-sulfamoyl-2,3-dihydro-1,3-benzoxazol-3-yl)acetic acid
• IUPAC Traditional name: (2-oxo-6-sulfamoyl-1,3-benzoxazol-3-yl)acetic acid
• Synonyms: [6-(aminosulfonyl)-2-oxo-1,3-benzoxazol-3(2H)-yl]acetic acid

Database IDs

• MDL Number: MFCD09040435
• PubChem SID: 164309213
• PubChem CID: 16227744

CALCULATED PROPERTIES

• Acid pKa: 2.6139662
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5179603
• LogD (pH = 7.4): -4.227387
• Log P: -0.7202932
• Molar Refractivity: 57.6226 cm^3
• Polarizability: 23.094824 Å^3
• Polar Surface Area: 127.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): -0.997

Product Information

• Purity: 95%