methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate

C18H15F3O6S — CID 36585906

IUPACmethyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C18H15F3O6S/c1-25-16-11-12(4-10-17(22)26-2)3-9-15(16)27-28(23,24)14-7-5-13(6-8-14)18(19,20)21/h3-11H,1-2H3/b10-4+
InChIKeyZEUXBIZVLAMKIL-ONNFQVAWSA-N
MW416.37 g/mol
LogP3.67
Rot. Bonds6

About methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate

methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate (PubChem CID 36585906) has the molecular formula C18H15F3O6S and a molecular weight of 416.37 g/mol. Its IUPAC name is methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate
PubChem CID36585906
Molecular FormulaC18H15F3O6S
Molecular Weight416.37 g/mol
Exact Mass416.05
IUPAC Namemethyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C18H15F3O6S/c1-25-16-11-12(4-10-17(22)26-2)3-9-15(16)27-28(23,24)14-7-5-13(6-8-14)18(19,20)21/h3-11H,1-2H3/b10-4+
InChIKeyZEUXBIZVLAMKIL-ONNFQVAWSA-N
XLogP3.67
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate
CID 36585622
methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 74651321
methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate
CID 36586228
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate
CID 135563990
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
CID 135563931
propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 175375585
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate
CID 135563995
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668892
[4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 26414606
methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate
CID 165452564
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate
CID 46644115
methyl (E)-3-[3-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]prop-2-enoate
CID 155135938

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate (CID 36585906) is methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)c(OC)c1.
What is the InChIKey of methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate?
The InChIKey is ZEUXBIZVLAMKIL-ONNFQVAWSA-N. The full InChI is InChI=1S/C18H15F3O6S/c1-25-16-11-12(4-10-17(22)26-2)3-9-15(16)27-28(23,24)14-7-5-13(6-8-14)18(19,20)21/h3-11H,1-2H3/b10-4+.
What are the key properties of methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate?
methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate has a molecular weight of 416.37 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate is sourced from PubChem (CID 36585906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).