[2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate

C11H9F3O4S — CID 166974078

IUPAC[2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate
SMILESC/C=C/c1ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c1
InChIInChI=1S/C11H9F3O4S/c1-2-3-8-4-5-10(9(6-8)7-15)18-19(16,17)11(12,13)14/h2-7H,1H3/b3-2+
InChIKeyKJGLZMMPKFWQFV-NSCUHMNNSA-N
MW294.25 g/mol
LogP2.76
Rot. Bonds4

About [2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate

[2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate (PubChem CID 166974078) has the molecular formula C11H9F3O4S and a molecular weight of 294.25 g/mol. Its IUPAC name is [2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate
PubChem CID166974078
Molecular FormulaC11H9F3O4S
Molecular Weight294.25 g/mol
Exact Mass294.02
IUPAC Name[2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate
SMILESC/C=C/c1ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c1
InChIInChI=1S/C11H9F3O4S/c1-2-3-8-4-5-10(9(6-8)7-15)18-19(16,17)11(12,13)14/h2-7H,1H3/b3-2+
InChIKeyKJGLZMMPKFWQFV-NSCUHMNNSA-N
XLogP2.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-formylphenyl) trifluoromethanesulfonate
CID 11737792
[2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate
CID 87583736
[4-formyl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl] trifluoromethanesulfonate
CID 154068655
[2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate
CID 173212237
[2-formyl-4-[(2E)-4-methoxypenta-2,4-dien-2-yl]phenyl] trifluoromethanesulfonate
CID 166974086
3-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]butanoic acid
CID 57203580
methyl 2-[3-formyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 154012809
(5-formyl-2-nitrophenyl) trifluoromethanesulfonate
CID 10924535
(2,3-dichloro-4-formylphenyl) trifluoromethanesulfonate
CID 11056387
(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate
CID 101194455
(4-chloro-2-formyl-5-methoxyphenyl) trifluoromethanesulfonate
CID 118310853
(E)-3-[3-bromo-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 22134766

Frequently Asked Questions

What is the IUPAC name of [2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate (CID 166974078) is [2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate is C/C=C/c1ccc(OS(=O)(=O)C(F)(F)F)c(C=O)c1.
What is the InChIKey of [2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate?
The InChIKey is KJGLZMMPKFWQFV-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H9F3O4S/c1-2-3-8-4-5-10(9(6-8)7-15)18-19(16,17)11(12,13)14/h2-7H,1H3/b3-2+.
What are the key properties of [2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate?
[2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate has a molecular weight of 294.25 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 166974078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).