2-[6-(ethanesulfonyl)-2-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]acetic acid

• ChemBase ID: 279168
• Molecular Formular: C12H13NO6S
• Molecular Mass: 299.29972
• Monoisotopic Mass: 299.04635814
• SMILES: N1(c2cc(S(=O)(=O)CC)ccc2OC(=O)C1)CC(=O)O
• Canonical SMILES: CCS(=O)(=O)c1ccc2c(c1)N(CC(=O)O)CC(=O)O2
• InChI: InChI=1S/C12H13NO6S/c1-2-20(17,18)8-3-4-10-9(5-8)13(6-11(14)15)7-12(16)19-10/h3-5H,2,6-7H2,1H3,(H,14,15)
• InChIKey: SDKNKZPGBPJDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(ethanesulfonyl)-2-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]acetic acid
• IUPAC Traditional name: [6-(ethanesulfonyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
• Synonyms: 2-[6-(ethanesulfonyl)-2-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]acetic acid

Database IDs

• MDL Number: MFCD09739610
• PubChem SID: 164335078
• PubChem CID: 16792806

CALCULATED PROPERTIES

• Acid pKa: 3.0612495
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1892748
• LogD (pH = 7.4): -3.249685
• Log P: 0.21716869
• Molar Refractivity: 69.8137 cm^3
• Polarizability: 27.37317 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 0.342

Product Information

• Purity: 95%