[(E,5S)-5-[(4-methoxyphenyl)methoxy]-6-oxohex-2-enyl] trifluoromethanesulfonate

C15H17F3O6S — CID 101215110

IUPAC[(E,5S)-5-[(4-methoxyphenyl)methoxy]-6-oxohex-2-enyl] trifluoromethanesulfonate
SMILESCOc1ccc(CO[C@H](C=O)C/C=C/COS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O6S/c1-22-13-7-5-12(6-8-13)11-23-14(10-19)4-2-3-9-24-25(20,21)15(16,17)18/h2-3,5-8,10,14H,4,9,11H2,1H3/b3-2+/t14-/m0/s1
InChIKeyWQQHFVOKFLKNMC-HSWBROFVSA-N
MW382.36 g/mol
LogP2.59
Rot. Bonds10

About [(E,5S)-5-[(4-methoxyphenyl)methoxy]-6-oxohex-2-enyl] trifluoromethanesulfonate

[(E,5S)-5-[(4-methoxyphenyl)methoxy]-6-oxohex-2-enyl] trifluoromethanesulfonate (PubChem CID 101215110) has the molecular formula C15H17F3O6S and a molecular weight of 382.36 g/mol. Its IUPAC name is [(E,5S)-5-[(4-methoxyphenyl)methoxy]-6-oxohex-2-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E,5S)-5-[(4-methoxyphenyl)methoxy]-6-oxohex-2-enyl] trifluoromethanesulfonate
PubChem CID101215110
Molecular FormulaC15H17F3O6S
Molecular Weight382.36 g/mol
Exact Mass382.07
IUPAC Name[(E,5S)-5-[(4-methoxyphenyl)methoxy]-6-oxohex-2-enyl] trifluoromethanesulfonate
SMILESCOc1ccc(CO[C@H](C=O)C/C=C/COS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H17F3O6S/c1-22-13-7-5-12(6-8-13)11-23-14(10-19)4-2-3-9-24-25(20,21)15(16,17)18/h2-3,5-8,10,14H,4,9,11H2,1H3/b3-2+/t14-/m0/s1
InChIKeyWQQHFVOKFLKNMC-HSWBROFVSA-N
XLogP2.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,5S)-5-[(4-methoxyphenyl)methoxy]-6-oxohex-2-enyl] trifluoromethanesulfonate?
The IUPAC name of [(E,5S)-5-[(4-methoxyphenyl)methoxy]-6-oxohex-2-enyl] trifluoromethanesulfonate (CID 101215110) is [(E,5S)-5-[(4-methoxyphenyl)methoxy]-6-oxohex-2-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E,5S)-5-[(4-methoxyphenyl)methoxy]-6-oxohex-2-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(E,5S)-5-[(4-methoxyphenyl)methoxy]-6-oxohex-2-enyl] trifluoromethanesulfonate is COc1ccc(CO[C@H](C=O)C/C=C/COS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [(E,5S)-5-[(4-methoxyphenyl)methoxy]-6-oxohex-2-enyl] trifluoromethanesulfonate?
The InChIKey is WQQHFVOKFLKNMC-HSWBROFVSA-N. The full InChI is InChI=1S/C15H17F3O6S/c1-22-13-7-5-12(6-8-13)11-23-14(10-19)4-2-3-9-24-25(20,21)15(16,17)18/h2-3,5-8,10,14H,4,9,11H2,1H3/b3-2+/t14-/m0/s1.
What are the key properties of [(E,5S)-5-[(4-methoxyphenyl)methoxy]-6-oxohex-2-enyl] trifluoromethanesulfonate?
[(E,5S)-5-[(4-methoxyphenyl)methoxy]-6-oxohex-2-enyl] trifluoromethanesulfonate has a molecular weight of 382.36 g/mol, XLogP of 2.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5S)-5-[(4-methoxyphenyl)methoxy]-6-oxohex-2-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 101215110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).