6-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 275423
• Molecular Formular: C9H9NO4S
• Molecular Mass: 227.23706
• Monoisotopic Mass: 227.02522877
• SMILES: S(=O)(=O)(c1cc2NC(=O)COc2cc1)C
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C9H9NO4S/c1-15(12,13)6-2-3-8-7(4-6)10-9(11)5-14-8/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: WGDUXYVJCIPSPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-methanesulfonyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD02976949
• PubChem SID: 164331333
• PubChem CID: 4594979

CALCULATED PROPERTIES

• Acid pKa: 11.385651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40507805
• LogD (pH = 7.4): -0.40512016
• Log P: -0.40507752
• Molar Refractivity: 54.8287 cm^3
• Polarizability: 21.2374 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.099

Product Information

• Purity: 95%