1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonyloxymethyl]propanedioate

C24H27F3O7S — CID 58363783

IUPAC1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonyloxymethyl]propanedioate
SMILESCCOC(=O)C(C)(COS(=O)(=O)c1cc(C)cc(C(F)(F)F)c1)C(=O)OC(C)c1ccc(C)cc1
InChIInChI=1S/C24H27F3O7S/c1-6-32-21(28)23(5,22(29)34-17(4)18-9-7-15(2)8-10-18)14-33-35(30,31)20-12-16(3)11-19(13-20)24(25,26)27/h7-13,17H,6,14H2,1-5H3
InChIKeyNJGMTEHDHRVYKQ-UHFFFAOYSA-N
MW516.53 g/mol
LogP4.90
Rot. Bonds9

About 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonyloxymethyl]propanedioate

1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonyloxymethyl]propanedioate (PubChem CID 58363783) has the molecular formula C24H27F3O7S and a molecular weight of 516.53 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonyloxymethyl]propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonyloxymethyl]propanedioate
PubChem CID58363783
Molecular FormulaC24H27F3O7S
Molecular Weight516.53 g/mol
Exact Mass516.14
IUPAC Name1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonyloxymethyl]propanedioate
SMILESCCOC(=O)C(C)(COS(=O)(=O)c1cc(C)cc(C(F)(F)F)c1)C(=O)OC(C)c1ccc(C)cc1
InChIInChI=1S/C24H27F3O7S/c1-6-32-21(28)23(5,22(29)34-17(4)18-9-7-15(2)8-10-18)14-33-35(30,31)20-12-16(3)11-19(13-20)24(25,26)27/h7-13,17H,6,14H2,1-5H3
InChIKeyNJGMTEHDHRVYKQ-UHFFFAOYSA-N
XLogP4.90
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonyloxymethyl]propanedioate?
The IUPAC name of 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonyloxymethyl]propanedioate (CID 58363783) is 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonyloxymethyl]propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonyloxymethyl]propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonyloxymethyl]propanedioate is CCOC(=O)C(C)(COS(=O)(=O)c1cc(C)cc(C(F)(F)F)c1)C(=O)OC(C)c1ccc(C)cc1.
What is the InChIKey of 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonyloxymethyl]propanedioate?
The InChIKey is NJGMTEHDHRVYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O7S/c1-6-32-21(28)23(5,22(29)34-17(4)18-9-7-15(2)8-10-18)14-33-35(30,31)20-12-16(3)11-19(13-20)24(25,26)27/h7-13,17H,6,14H2,1-5H3.
What are the key properties of 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonyloxymethyl]propanedioate?
1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonyloxymethyl]propanedioate has a molecular weight of 516.53 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]sulfonyloxymethyl]propanedioate is sourced from PubChem (CID 58363783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).