[2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate

C14H13F3O5S — CID 166974086

IUPAC[2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate
SMILESC=C(/C=C(\C)c1ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c1)OC
InChIInChI=1S/C14H13F3O5S/c1-9(6-10(2)21-3)11-4-5-13(12(7-11)8-18)22-23(19,20)14(15,16)17/h4-8H,2H2,1,3H3/b9-6+
InChIKeyBYMLCKWMLLMHDT-RMKNXTFCSA-N
MW350.31 g/mol
LogP3.29
Rot. Bonds6

About [2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate

[2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 166974086) has the molecular formula C14H13F3O5S and a molecular weight of 350.31 g/mol. Its IUPAC name is [2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID166974086
Molecular FormulaC14H13F3O5S
Molecular Weight350.31 g/mol
Exact Mass350.04
IUPAC Name[2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate
SMILESC=C(/C=C(\C)c1ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c1)OC
InChIInChI=1S/C14H13F3O5S/c1-9(6-10(2)21-3)11-4-5-13(12(7-11)8-18)22-23(19,20)14(15,16)17/h4-8H,2H2,1,3H3/b9-6+
InChIKeyBYMLCKWMLLMHDT-RMKNXTFCSA-N
XLogP3.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 154012809
[2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate
CID 166974078
(4-chloro-2-formylphenyl) trifluoromethanesulfonate
CID 11737792
3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid
CID 57203580
(4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate
CID 118310853
(2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate
CID 11056387
(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate
CID 101194455
(5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 101194457
methyl 3-prop-2-enyl-4-(trifluoromethylsulfonyloxy)benzoate
CID 22574964
[2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate
CID 87583736
methyl (Z)-3-[5-nitro-2-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 145016387
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158

Frequently Asked Questions

What is the IUPAC name of [2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate (CID 166974086) is [2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate is C=C(/C=C(\C)c1ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c1)OC.
What is the InChIKey of [2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is BYMLCKWMLLMHDT-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H13F3O5S/c1-9(6-10(2)21-3)11-4-5-13(12(7-11)8-18)22-23(19,20)14(15,16)17/h4-8H,2H2,1,3H3/b9-6+.
What are the key properties of [2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate?
[2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 350.31 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 166974086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).