2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;2,2,3-trifluorooxirane

C17H16ClF3O6S — CID 175596138

IUPAC2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;2,2,3-trifluorooxirane
SMILESCc1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)CCCC2=O)c1Cl.FC1OC1(F)F
InChIInChI=1S/C15H15ClO5S.C2HF3O/c1-8-12(22(2,20)21)7-6-9(14(8)16)15(19)13-10(17)4-3-5-11(13)18;3-1-2(4,5)6-1/h6-7,13H,3-5H2,1-2H3;1H
InChIKeyTXTKXJFNGYBAPQ-UHFFFAOYSA-N
MW440.82 g/mol
LogP3.08
Rot. Bonds3

About 2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;2,2,3-trifluorooxirane

2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;2,2,3-trifluorooxirane (PubChem CID 175596138) has the molecular formula C17H16ClF3O6S and a molecular weight of 440.82 g/mol. Its IUPAC name is 2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;2,2,3-trifluorooxirane.

Molecular Properties

Compound Name2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;2,2,3-trifluorooxirane
PubChem CID175596138
Molecular FormulaC17H16ClF3O6S
Molecular Weight440.82 g/mol
Exact Mass440.03
IUPAC Name2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;2,2,3-trifluorooxirane
SMILESCc1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)CCCC2=O)c1Cl.FC1OC1(F)F
InChIInChI=1S/C15H15ClO5S.C2HF3O/c1-8-12(22(2,20)21)7-6-9(14(8)16)15(19)13-10(17)4-3-5-11(13)18;3-1-2(4,5)6-1/h6-7,13H,3-5H2,1-2H3;1H
InChIKeyTXTKXJFNGYBAPQ-UHFFFAOYSA-N
XLogP3.08
TPSA97.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.82
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;2,2,3-trifluorooxirane?
The IUPAC name of 2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;2,2,3-trifluorooxirane (CID 175596138) is 2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;2,2,3-trifluorooxirane.
What is the SMILES notation for 2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;2,2,3-trifluorooxirane?
The canonical SMILES for 2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;2,2,3-trifluorooxirane is Cc1c(S(C)(=O)=O)ccc(C(=O)C2C(=O)CCCC2=O)c1Cl.FC1OC1(F)F.
What is the InChIKey of 2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;2,2,3-trifluorooxirane?
The InChIKey is TXTKXJFNGYBAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO5S.C2HF3O/c1-8-12(22(2,20)21)7-6-9(14(8)16)15(19)13-10(17)4-3-5-11(13)18;3-1-2(4,5)6-1/h6-7,13H,3-5H2,1-2H3;1H.
What are the key properties of 2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;2,2,3-trifluorooxirane?
2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;2,2,3-trifluorooxirane has a molecular weight of 440.82 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-methyl-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione;2,2,3-trifluorooxirane is sourced from PubChem (CID 175596138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).