ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate

C14H15F3O7S — CID 91205025

IUPACethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(OC)c1
InChIInChI=1S/C14H15F3O7S/c1-4-23-12(18)6-5-9-7-10(21-2)13(11(8-9)22-3)24-25(19,20)14(15,16)17/h5-8H,4H2,1-3H3
InChIKeyLKRFDALDRXTBGM-UHFFFAOYSA-N
MW384.33 g/mol
LogP2.51
Rot. Bonds7

About ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate

ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate (PubChem CID 91205025) has the molecular formula C14H15F3O7S and a molecular weight of 384.33 g/mol. Its IUPAC name is ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
PubChem CID91205025
Molecular FormulaC14H15F3O7S
Molecular Weight384.33 g/mol
Exact Mass384.05
IUPAC Nameethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(OC)c1
InChIInChI=1S/C14H15F3O7S/c1-4-23-12(18)6-5-9-7-10(21-2)13(11(8-9)22-3)24-25(19,20)14(15,16)17/h5-8H,4H2,1-3H3
InChIKeyLKRFDALDRXTBGM-UHFFFAOYSA-N
XLogP2.51
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 87382050
ethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 11729597
(4-formyl-2,6-dimethoxyphenyl) trifluoromethanesulfonate
CID 11045242
4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 169480785
ethyl (E)-3-[4-methoxy-3-methyl-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 90442045
ethyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
CID 169481017
2-[4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxyphenyl]acetic acid
CID 169481023
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
ethyl (E)-3-(6-amino-5-methoxy-3-pyridinyl)prop-2-enoate
CID 66961501
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;naphthalene
CID 175420096
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate (CID 91205025) is ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(OC)c1.
What is the InChIKey of ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
The InChIKey is LKRFDALDRXTBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O7S/c1-4-23-12(18)6-5-9-7-10(21-2)13(11(8-9)22-3)24-25(19,20)14(15,16)17/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate?
ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate has a molecular weight of 384.33 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,5-dimethoxy-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate is sourced from PubChem (CID 91205025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).