[2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate

C17H13F3O4S — CID 173212237

IUPAC[2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate
SMILESCC=Cc1cccc(C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H13F3O4S/c1-2-6-12-7-5-8-13(11-12)16(21)14-9-3-4-10-15(14)24-25(22,23)17(18,19)20/h2-11H,1H3
InChIKeyFWJLHMJZNSLDBJ-UHFFFAOYSA-N
MW370.35 g/mol
LogP4.18
Rot. Bonds5

About [2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate

[2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate (PubChem CID 173212237) has the molecular formula C17H13F3O4S and a molecular weight of 370.35 g/mol. Its IUPAC name is [2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate
PubChem CID173212237
Molecular FormulaC17H13F3O4S
Molecular Weight370.35 g/mol
Exact Mass370.05
IUPAC Name[2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate
SMILESCC=Cc1cccc(C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H13F3O4S/c1-2-6-12-7-5-8-13(11-12)16(21)14-9-3-4-10-15(14)24-25(22,23)17(18,19)20/h2-11H,1H3
InChIKeyFWJLHMJZNSLDBJ-UHFFFAOYSA-N
XLogP4.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-formyl-4-[(E)-prop-1-enyl]phenyl] trifluoromethanesulfonate
CID 166974078
methyl 3-hydroxy-2-(3-prop-1-enylbenzoyl)benzoate
CID 142641908
[2-[(Z)-prop-1-enyl]-4-[2-[3-[(Z)-prop-1-enyl]-4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]phenyl] trifluoromethanesulfonate
CID 87583736
(2-propanoylphenyl) trifluoromethanesulfonate
CID 11448916
3-prop-1-enylbenzamide
CID 70146317
[2-(4-ethenyl-3-prop-1-en-2-ylfuran-2-carbonyl)phenyl] trifluoromethanesulfonate
CID 11429097
[2-[4-(1-phenylethenyl)-3-prop-1-en-2-ylfuran-2-carbonyl]phenyl] trifluoromethanesulfonate
CID 11091813
[2-(2-iminoacetyl)phenyl] trifluoromethanesulfonate
CID 91518580
2-hydroxy-1-(3-prop-1-enylphenyl)ethanone
CID 70610552
[2-[(3-methylphenyl)methyl]phenyl] trifluoromethanesulfonate
CID 118088046
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
2-benzoyl-4-fluoro-1-fluorosulfonyloxybenzene
CID 154879996

Frequently Asked Questions

What is the IUPAC name of [2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate (CID 173212237) is [2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate is CC=Cc1cccc(C(=O)c2ccccc2OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate?
The InChIKey is FWJLHMJZNSLDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3O4S/c1-2-6-12-7-5-8-13(11-12)16(21)14-9-3-4-10-15(14)24-25(22,23)17(18,19)20/h2-11H,1H3.
What are the key properties of [2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate?
[2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate has a molecular weight of 370.35 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-prop-1-enylbenzoyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 173212237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).