2-[6-(morpholine-4-sulfonyl)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]acetic acid

• ChemBase ID: 35081
• Molecular Formular: C13H14N2O7S
• Molecular Mass: 342.32446
• Monoisotopic Mass: 342.0521718
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2oc(=O)n(c2cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)oc2c1ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C13H14N2O7S/c16-12(17)8-15-10-2-1-9(7-11(10)22-13(15)18)23(19,20)14-3-5-21-6-4-14/h1-2,7H,3-6,8H2,(H,16,17)
• InChIKey: NFQAKRIWRMITSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(morpholine-4-sulfonyl)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]acetic acid
• IUPAC Traditional name: [6-(morpholine-4-sulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
• Synonyms: [6-(Morpholin-4-ylsulfonyl)-2-oxo-1,3-benzoxazol-3(2H)-yl]acetic acid

Database IDs

• MDL Number: MFCD11695396
• PubChem SID: 160998388
• PubChem CID: 4133724

CALCULATED PROPERTIES

• Acid pKa: 2.5463138
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.343317
• LogD (pH = 7.4): -4.0008025
• Log P: -0.49144155
• Molar Refractivity: 76.4905 cm^3
• Polarizability: 30.400484 Å^3
• Polar Surface Area: 113.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false