[5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate

C17H13F3O4S — CID 134884670

IUPAC[5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(C(=O)/C=C/c2ccccc2)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H13F3O4S/c1-12-7-9-14(15(21)10-8-13-5-3-2-4-6-13)16(11-12)24-25(22,23)17(18,19)20/h2-11H,1H3/b10-8+
InChIKeyZXXHUONRISBFAF-CSKARUKUSA-N
MW370.35 g/mol
LogP4.12
Rot. Bonds5

About [5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate

[5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate (PubChem CID 134884670) has the molecular formula C17H13F3O4S and a molecular weight of 370.35 g/mol. Its IUPAC name is [5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate
PubChem CID134884670
Molecular FormulaC17H13F3O4S
Molecular Weight370.35 g/mol
Exact Mass370.05
IUPAC Name[5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(C(=O)/C=C/c2ccccc2)c(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H13F3O4S/c1-12-7-9-14(15(21)10-8-13-5-3-2-4-6-13)16(11-12)24-25(22,23)17(18,19)20/h2-11H,1H3/b10-8+
InChIKeyZXXHUONRISBFAF-CSKARUKUSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze [5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate (CID 134884670) is [5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate is Cc1ccc(C(=O)/C=C/c2ccccc2)c(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is ZXXHUONRISBFAF-CSKARUKUSA-N. The full InChI is InChI=1S/C17H13F3O4S/c1-12-7-9-14(15(21)10-8-13-5-3-2-4-6-13)16(11-12)24-25(22,23)17(18,19)20/h2-11H,1H3/b10-8+.
What are the key properties of [5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate?
[5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 370.35 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134884670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).