[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate

C17H13F3O5S — CID 134884977

IUPAC[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H13F3O5S/c1-24-13-9-6-12(7-10-13)8-11-15(21)14-4-2-3-5-16(14)25-26(22,23)17(18,19)20/h2-11H,1H3/b11-8+
InChIKeyKCOHSUNAGDISFX-DHZHZOJOSA-N
MW386.35 g/mol
LogP3.82
Rot. Bonds6

About [2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate

[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate (PubChem CID 134884977) has the molecular formula C17H13F3O5S and a molecular weight of 386.35 g/mol. Its IUPAC name is [2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate
PubChem CID134884977
Molecular FormulaC17H13F3O5S
Molecular Weight386.35 g/mol
Exact Mass386.04
IUPAC Name[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H13F3O5S/c1-24-13-9-6-12(7-10-13)8-11-15(21)14-4-2-3-5-16(14)25-26(22,23)17(18,19)20/h2-11H,1H3/b11-8+
InChIKeyKCOHSUNAGDISFX-DHZHZOJOSA-N
XLogP3.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4'-Methoxyflavone
CID 77793
2'-Methoxyacetophenone
CID 68481
3-Methylchromone
CID 66569
4,4'-Dimethoxybenzil
CID 71043
2'-Hydroxy-4-methoxychalcone
CID 5331295
4-Methoxychalcone
CID 641819
(3E)-2,3-Dihydro-3-((4-methoxyphenyl)methylene)-4H-1-benzopyran-4-one
CID 2313594
2'-Hydroxy-2-methoxychalcone
CID 5709142
6-Fluoro-4'-methoxyflavone
CID 466271
(2E)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 5377457
2-(4-Methoxyphenethyl)chromone
CID 185208
2-Methoxybenzophenone
CID 75702

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate (CID 134884977) is [2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate is COc1ccc(/C=C/C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is KCOHSUNAGDISFX-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H13F3O5S/c1-24-13-9-6-12(7-10-13)8-11-15(21)14-4-2-3-5-16(14)25-26(22,23)17(18,19)20/h2-11H,1H3/b11-8+.
What are the key properties of [2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate?
[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 386.35 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134884977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).