2-(4-methanesulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione

• ChemBase ID: 128279
• Molecular Formular: C14H13NO7S
• Molecular Mass: 339.32052
• Monoisotopic Mass: 339.04127276
• SMILES: O=C(c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C)C1C(=O)CCCC1=O
• Canonical SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
• InChI: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
• InChIKey: KPUREKXXPHOJQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione
• IUPAC Traditional name: tenacity
• Synonyms: Mesotrione; 2-(4-Mesyl-2-nitrobenzoyl)-1,3-cyclohexanedione; Mesotrione; 2-(4-甲磺酰基-2-硝基苯甲酰)-1,3-环己二酮; 甲基磺草酮

Database IDs

• CAS Number: 104206-82-8
• MDL Number: MFCD04112617
• Beilstein Number: 8999656
• PubChem SID: 162222587; 24860552
• PubChem CID: 175967
• CHEBI ID: 38321
• Chemspider ID: 153301
• Wikipedia Title: Mesotrione

CALCULATED PROPERTIES

• Acid pKa: 2.4618783
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.96215206
• LogD (pH = 7.4): -1.0084436
• Log P: 1.0901215
• Molar Refractivity: 80.3777 cm^3
• Polarizability: 30.756268 Å^3
• Polar Surface Area: 131.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H13NO7S

DETAILS

Sigma Aldrich - 33855

Legal Information
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