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

• ChemBase ID: 35039
• Molecular Formular: C10H9NO6S
• Molecular Mass: 271.24656
• Monoisotopic Mass: 271.01505801
• SMILES: S(=O)(=O)(c1cc2oc(=O)[nH]c2cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)c1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C10H9NO6S/c12-9(13)3-4-18(15,16)6-1-2-7-8(5-6)17-10(14)11-7/h1-2,5H,3-4H2,(H,11,14)(H,12,13)
• InChIKey: HUHGYAWFBTWHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03452525
• PubChem SID: 160998346
• PubChem CID: 4295856

CALCULATED PROPERTIES

• Acid pKa: 2.8917527
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.521097
• LogD (pH = 7.4): -3.4530056
• Log P: 0.039120425
• Molar Refractivity: 60.9688 cm^3
• Polarizability: 23.731129 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