1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate

C24H24F6O7S — CID 88920688

IUPAC1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(COS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)c1ccc(C)cc1
InChIInChI=1S/C24H24F6O7S/c1-5-35-20(31)22(4,21(32)37-15(3)16-8-6-14(2)7-9-16)13-36-38(33,34)19-11-17(23(25,26)27)10-18(12-19)24(28,29)30/h6-12,15H,5,13H2,1-4H3
InChIKeyZCWKMUAXGWSBOV-UHFFFAOYSA-N
MW570.50 g/mol
LogP5.61
Rot. Bonds9

About 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate

1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate (PubChem CID 88920688) has the molecular formula C24H24F6O7S and a molecular weight of 570.50 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate
PubChem CID88920688
Molecular FormulaC24H24F6O7S
Molecular Weight570.50 g/mol
Exact Mass570.11
IUPAC Name1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(COS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)c1ccc(C)cc1
InChIInChI=1S/C24H24F6O7S/c1-5-35-20(31)22(4,21(32)37-15(3)16-8-6-14(2)7-9-16)13-36-38(33,34)19-11-17(23(25,26)27)10-18(12-19)24(28,29)30/h6-12,15H,5,13H2,1-4H3
InChIKeyZCWKMUAXGWSBOV-UHFFFAOYSA-N
XLogP5.61
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 55.61
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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Related Compounds

1-O-[cyclohexyl-(4-methylphenyl)methyl] 3-O-methyl 2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]propanedioate
CID 58363856
ethyl 2,3-dimethyl-2-(4-methylphenyl)butanoate
CID 117047921
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
ethyl 2-hydroxy-2-methyl-3-(4-methylsulfonylphenyl)butanoate
CID 79298361
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethanamine;4-methylbenzenesulfonic acid
CID 10137477
ethyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoropropanoate;hydrochloride
CID 171239012
ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate
CID 59447369
ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate
CID 59614786
2,2-difluoro-3-(4-methylphenyl)sulfonyloxypropanoate
CID 164747573
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
4-ethoxybenzenesulfonamide;4-hydroxybenzenesulfonamide;2,2,2-trifluoroethyl 4-methylbenzenesulfonate
CID 162156858
ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate
CID 64662891

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate (CID 88920688) is 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate is CCOC(=O)C(C)(COS(=O)(=O)c1cc(C(F)(F)F)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-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate?
The InChIKey is ZCWKMUAXGWSBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6O7S/c1-5-35-20(31)22(4,21(32)37-15(3)16-8-6-14(2)7-9-16)13-36-38(33,34)19-11-17(23(25,26)27)10-18(12-19)24(28,29)30/h6-12,15H,5,13H2,1-4H3.
What are the key properties of 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate?
1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate has a molecular weight of 570.50 g/mol, XLogP of 5.61, 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-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate is sourced from PubChem (CID 88920688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).