[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate

C16H10ClF3O4S — CID 134884669

IUPAC[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H10ClF3O4S/c17-12-8-5-11(6-9-12)7-10-14(21)13-3-1-2-4-15(13)24-25(22,23)16(18,19)20/h1-10H/b10-7+
InChIKeyHZTWEGPVLMVWDH-JXMROGBWSA-N
MW390.77 g/mol
LogP4.46
Rot. Bonds5

About [2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate

[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate (PubChem CID 134884669) has the molecular formula C16H10ClF3O4S and a molecular weight of 390.77 g/mol. Its IUPAC name is [2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate
PubChem CID134884669
Molecular FormulaC16H10ClF3O4S
Molecular Weight390.77 g/mol
Exact Mass389.99
IUPAC Name[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H10ClF3O4S/c17-12-8-5-11(6-9-12)7-10-14(21)13-3-1-2-4-15(13)24-25(22,23)16(18,19)20/h1-10H/b10-7+
InChIKeyHZTWEGPVLMVWDH-JXMROGBWSA-N
XLogP4.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.77
LogP ≤ 54.46
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)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate (CID 134884669) is [2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate is O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is HZTWEGPVLMVWDH-JXMROGBWSA-N. The full InChI is InChI=1S/C16H10ClF3O4S/c17-12-8-5-11(6-9-12)7-10-14(21)13-3-1-2-4-15(13)24-25(22,23)16(18,19)20/h1-10H/b10-7+.
What are the key properties of [2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate?
[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 390.77 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134884669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).