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

C16H10ClF3O4S — CID 86674916

IUPAC[4-chloro-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate
SMILESO=C(/C=C/c1ccccc1)c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H10ClF3O4S/c17-12-7-9-15(24-25(22,23)16(18,19)20)13(10-12)14(21)8-6-11-4-2-1-3-5-11/h1-10H/b8-6+
InChIKeyWNBMXOQDAPGFFA-SOFGYWHQSA-N
MW390.77 g/mol
LogP4.46
Rot. Bonds5

About [4-chloro-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate

[4-chloro-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate (PubChem CID 86674916) has the molecular formula C16H10ClF3O4S and a molecular weight of 390.77 g/mol. Its IUPAC name is [4-chloro-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-chloro-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate
PubChem CID86674916
Molecular FormulaC16H10ClF3O4S
Molecular Weight390.77 g/mol
Exact Mass389.99
IUPAC Name[4-chloro-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate
SMILESO=C(/C=C/c1ccccc1)c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H10ClF3O4S/c17-12-7-9-15(24-25(22,23)16(18,19)20)13(10-12)14(21)8-6-11-4-2-1-3-5-11/h1-10H/b8-6+
InChIKeyWNBMXOQDAPGFFA-SOFGYWHQSA-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'}

Analyze [4-chloro-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 [4-chloro-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-chloro-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate (CID 86674916) is [4-chloro-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-chloro-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-chloro-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate is O=C(/C=C/c1ccccc1)c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-chloro-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is WNBMXOQDAPGFFA-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H10ClF3O4S/c17-12-7-9-15(24-25(22,23)16(18,19)20)13(10-12)14(21)8-6-11-4-2-1-3-5-11/h1-10H/b8-6+.
What are the key properties of [4-chloro-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate?
[4-chloro-2-[(E)-3-phenylprop-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 [4-chloro-2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86674916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).