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

C17H13F3O4S — CID 23726868

IUPAC[2-[(E)-2-methyl-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate
SMILESC/C(=C\c1ccccc1)C(=O)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H13F3O4S/c1-12(11-13-7-3-2-4-8-13)16(21)14-9-5-6-10-15(14)24-25(22,23)17(18,19)20/h2-11H,1H3/b12-11+
InChIKeyKKBQCHKQPUTFCZ-VAWYXSNFSA-N
MW370.35 g/mol
LogP4.20
Rot. Bonds5

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

[2-[(E)-2-methyl-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate (PubChem CID 23726868) has the molecular formula C17H13F3O4S and a molecular weight of 370.35 g/mol. Its IUPAC name is [2-[(E)-2-methyl-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(E)-2-methyl-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate
PubChem CID23726868
Molecular FormulaC17H13F3O4S
Molecular Weight370.35 g/mol
Exact Mass370.05
IUPAC Name[2-[(E)-2-methyl-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate
SMILESC/C(=C\c1ccccc1)C(=O)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H13F3O4S/c1-12(11-13-7-3-2-4-8-13)16(21)14-9-5-6-10-15(14)24-25(22,23)17(18,19)20/h2-11H,1H3/b12-11+
InChIKeyKKBQCHKQPUTFCZ-VAWYXSNFSA-N
XLogP4.20
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 ≤ 54.20
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-2-methyl-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(E)-2-methyl-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate (CID 23726868) is [2-[(E)-2-methyl-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(E)-2-methyl-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(E)-2-methyl-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate is C/C(=C\c1ccccc1)C(=O)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[(E)-2-methyl-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is KKBQCHKQPUTFCZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H13F3O4S/c1-12(11-13-7-3-2-4-8-13)16(21)14-9-5-6-10-15(14)24-25(22,23)17(18,19)20/h2-11H,1H3/b12-11+.
What are the key properties of [2-[(E)-2-methyl-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate?
[2-[(E)-2-methyl-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 370.35 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-methyl-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 23726868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).