6-(ethanesulfonyl)-2-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 39853
• Molecular Formular: C12H15NO5S
• Molecular Mass: 285.3162
• Monoisotopic Mass: 285.06709359
• SMILES: S(=O)(=O)(c1cc2NC(=O)C(Oc2cc1)CCO)CC
• Canonical SMILES: OCCC1Oc2ccc(cc2NC1=O)S(=O)(=O)CC
• InChI: InChI=1S/C12H15NO5S/c1-2-19(16,17)8-3-4-10-9(7-8)13-12(15)11(18-10)5-6-14/h3-4,7,11,14H,2,5-6H2,1H3,(H,13,15)
• InChIKey: NEFOQLNXMTWVSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(ethanesulfonyl)-2-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-(ethanesulfonyl)-2-(2-hydroxyethyl)-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-(Ethylsulfonyl)-2-(2-hydroxyethyl)-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD05974884
• PubChem SID: 161003160
• PubChem CID: 2766244

CALCULATED PROPERTIES

• Acid pKa: 11.295298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31426698
• LogD (pH = 7.4): -0.31431884
• Log P: -0.31426632
• Molar Refractivity: 70.3973 cm^3
• Polarizability: 27.385002 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147 °C; 145-147°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%