2-{2-chloro-4-methanesulfonyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-4,6-dihydroxycyclohexane-1,3-dione

• ChemBase ID: 157409
• Molecular Formular: C17H16ClF3O8S
• Molecular Mass: 472.8173496
• Monoisotopic Mass: 472.02065081
• SMILES: CS(=O)(=O)c1ccc(c(c1COCC(F)(F)F)Cl)C(=O)C1C(=O)C(CC(C1=O)O)O
• Canonical SMILES: O=C1C(O)CC(C(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)O
• InChI: InChI=1S/C17H16ClF3O8S/c1-30(27,28)11-3-2-7(13(18)8(11)5-29-6-17(19,20)21)14(24)12-15(25)9(22)4-10(23)16(12)26/h2-3,9-10,12,22-23H,4-6H2,1H3
• InChIKey: KGPIRVWYAUCFAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-chloro-4-methanesulfonyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-4,6-dihydroxycyclohexane-1,3-dione
• IUPAC Traditional name: 2-{2-chloro-4-methanesulfonyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-4,6-dihydroxycyclohexane-1,3-dione
• Synonyms: 2-{2-Chloro-4-mesyl-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-4,6-dihydroxycyclohexane-1,3-dione; Tembotrione metabolite AE 1417268 solution; Tembotrione metabolite AE 1417268; 3-{2-氯-2-甲磺酰基-2-[(2,4,6-三氟乙氧基)甲基]苯甲酰基}-4,6-二羟基环己烷-1,3-二酮; Tembotrione 代谢物 AE 1417268 溶液; Tembotrione 代谢物 AE 1417268

Database IDs

• CAS Number: 912654-91-2
• EC Number: 200-835-2
• MDL Number: MFCD16652545
• PubChem SID: 162251546
• PubChem CID: 71312470

CALCULATED PROPERTIES

• Acid pKa: 2.494691
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.2786717
• LogD (pH = 7.4): -1.3283874
• Log P: 0.7701292
• Molar Refractivity: 97.8158 cm^3
• Polarizability: 37.89721 Å^3
• Polar Surface Area: 135.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Irritant (Xi); Harmful (Xn)
• German water hazard class: 2; 3
• Risk Statements: 11-20/21/22-36; 43-50/53
• Safety Statements: 16-36/37; 36/37-60-61
• GHS Pictograms: GHS02; GHS07; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H302-H319-H332; H317-H400
• GHS Precautionary statements: P210-P305 + P351 + P338; P273-P280
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H16ClF3O8S

DETAILS

Sigma Aldrich - 32584

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 32682

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH