[(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate

C28H23ClO3S — CID 5475646

IUPAC[(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC/C(=C(/c2ccccc2)c2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C28H23ClO3S/c1-21-12-18-26(19-13-21)33(30,31)32-20-27(22-8-4-2-5-9-22)28(23-10-6-3-7-11-23)24-14-16-25(29)17-15-24/h2-19H,20H2,1H3/b28-27+
InChIKeyYPHREQJJBWTFGZ-BYYHNAKLSA-N
MW475.01 g/mol
LogP7.01
Rot. Bonds7

About [(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate

[(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate (PubChem CID 5475646) has the molecular formula C28H23ClO3S and a molecular weight of 475.01 g/mol. Its IUPAC name is [(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate
PubChem CID5475646
Molecular FormulaC28H23ClO3S
Molecular Weight475.01 g/mol
Exact Mass474.11
IUPAC Name[(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC/C(=C(/c2ccccc2)c2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C28H23ClO3S/c1-21-12-18-26(19-13-21)33(30,31)32-20-27(22-8-4-2-5-9-22)28(23-10-6-3-7-11-23)24-14-16-25(29)17-15-24/h2-19H,20H2,1H3/b28-27+
InChIKeyYPHREQJJBWTFGZ-BYYHNAKLSA-N
XLogP7.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.01
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate (CID 5475646) is [(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC/C(=C(/c2ccccc2)c2ccc(Cl)cc2)c2ccccc2)cc1.
What is the InChIKey of [(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate?
The InChIKey is YPHREQJJBWTFGZ-BYYHNAKLSA-N. The full InChI is InChI=1S/C28H23ClO3S/c1-21-12-18-26(19-13-21)33(30,31)32-20-27(22-8-4-2-5-9-22)28(23-10-6-3-7-11-23)24-14-16-25(29)17-15-24/h2-19H,20H2,1H3/b28-27+.
What are the key properties of [(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate?
[(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate has a molecular weight of 475.01 g/mol, XLogP of 7.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(4-chlorophenyl)-2,3-diphenylprop-2-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 5475646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).