2-methyl-4,4-dioxo-N-phenyl-5,6-dihydro-1,4λ6-oxathiine-3-carboxamide

• ChemBase ID: 157991
• Molecular Formular: C12H13NO4S
• Molecular Mass: 267.30092
• Monoisotopic Mass: 267.0565289
• SMILES: CC1=C(S(=O)(=O)CCO1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(C1=C(C)OCCS1(=O)=O)Nc1ccccc1
• InChI: InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
• InChIKey: AMEKQAFGQBKLKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,4-dioxo-N-phenyl-5,6-dihydro-1,4λ^6-oxathiine-3-carboxamide
• IUPAC Traditional name: oxycarboxin
• Synonyms: Oxycarboxine; 氧化莠锈灵

Database IDs

• CAS Number: 5259-88-1
• EC Number: 226-066-2
• MDL Number: MFCD00055404
• Beilstein Number: 1432554
• PubChem SID: 24899179; 162252127; 24862268
• PubChem CID: 21330

CALCULATED PROPERTIES

• Acid pKa: 12.467186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1678839
• LogD (pH = 7.4): 0.1678804
• Log P: 0.16788395
• Molar Refractivity: 69.6412 cm^3
• Polarizability: 26.519701 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: RP4900000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-52/53
• Safety Statements: 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H412
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C12H13NO4S

DETAILS

Sigma Aldrich - 36185

Legal Information
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