2-(2-chloro-4-methanesulfonylbenzoyl)cyclohexane-1,3-dione

• ChemBase ID: 158487
• Molecular Formular: C14H13ClO5S
• Molecular Mass: 328.76802
• Monoisotopic Mass: 328.0172222
• SMILES: CS(=O)(=O)c1ccc(c(c1)Cl)C(=O)C1C(=O)CCCC1=O
• Canonical SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
• InChIKey: PQTBTIFWAXVEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-methanesulfonylbenzoyl)cyclohexane-1,3-dione
• IUPAC Traditional name: ICIA0051 (sulcotrione)
• Synonyms: 2-[2-Chloro-4-(methylsulfonyl)benzoyl]-1,3-cyclohexanedione; Sulcotrione; 2-[2-氯-4-(甲磺酰)苯甲酰基]-1,3-环己二酮; 磺草酮

Database IDs

• CAS Number: 99105-77-8
• MDL Number: MFCD01632349
• Beilstein Number: 8155739
• PubChem SID: 162252623; 24870028
• PubChem CID: 91760

CALCULATED PROPERTIES

• Acid pKa: 2.283963
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.31329307
• LogD (pH = 7.4): -0.34459266
• Log P: 1.7541821
• Molar Refractivity: 77.8578 cm^3
• Polarizability: 30.693935 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H13ClO5S

DETAILS

Sigma Aldrich - 46318

Legal Information
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