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

• ChemBase ID: 35086
• Molecular Formular: C11H11NO6S
• Molecular Mass: 285.27314
• Monoisotopic Mass: 285.03070808
• SMILES: S(=O)(=O)(c1cc2NC(=O)COc2cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C11H11NO6S/c13-10-6-18-9-2-1-7(5-8(9)12-10)19(16,17)4-3-11(14)15/h1-2,5H,3-4,6H2,(H,12,13)(H,14,15)
• InChIKey: SQBZLBMSIJFDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
• IUPAC Traditional name: 3-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-ylsulfonyl)propanoic acid
• Synonyms: 3-[(3-Oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-sulfonyl]propanoic acid

Database IDs

• MDL Number: MFCD12027244
• PubChem SID: 160998393
• PubChem CID: 25219619

CALCULATED PROPERTIES

• Acid pKa: 2.9680617
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0294874
• LogD (pH = 7.4): -4.016197
• Log P: -0.5378923
• Molar Refractivity: 65.5297 cm^3
• Polarizability: 25.549017 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false