1-(4-chlorophenyl)ethenyl 4-methylbenzenesulfonate

C15H13ClO3S — CID 162398097

IUPAC1-(4-chlorophenyl)ethenyl 4-methylbenzenesulfonate
SMILESC=C(OS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO3S/c1-11-3-9-15(10-4-11)20(17,18)19-12(2)13-5-7-14(16)8-6-13/h3-10H,2H2,1H3
InChIKeyDESAPXMGJIEODB-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.02
Rot. Bonds4

About 1-(4-chlorophenyl)ethenyl 4-methylbenzenesulfonate

1-(4-chlorophenyl)ethenyl 4-methylbenzenesulfonate (PubChem CID 162398097) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)ethenyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(4-chlorophenyl)ethenyl 4-methylbenzenesulfonate
PubChem CID162398097
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Name1-(4-chlorophenyl)ethenyl 4-methylbenzenesulfonate
SMILESC=C(OS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO3S/c1-11-3-9-15(10-4-11)20(17,18)19-12(2)13-5-7-14(16)8-6-13/h3-10H,2H2,1H3
InChIKeyDESAPXMGJIEODB-UHFFFAOYSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenyl)ethenyl 4-methylbenzenesulfonate 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 1-(4-chlorophenyl)ethenyl 4-methylbenzenesulfonate?
The IUPAC name of 1-(4-chlorophenyl)ethenyl 4-methylbenzenesulfonate (CID 162398097) is 1-(4-chlorophenyl)ethenyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(4-chlorophenyl)ethenyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(4-chlorophenyl)ethenyl 4-methylbenzenesulfonate is C=C(OS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)ethenyl 4-methylbenzenesulfonate?
The InChIKey is DESAPXMGJIEODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO3S/c1-11-3-9-15(10-4-11)20(17,18)19-12(2)13-5-7-14(16)8-6-13/h3-10H,2H2,1H3.
What are the key properties of 1-(4-chlorophenyl)ethenyl 4-methylbenzenesulfonate?
1-(4-chlorophenyl)ethenyl 4-methylbenzenesulfonate has a molecular weight of 308.79 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)ethenyl 4-methylbenzenesulfonate is sourced from PubChem (CID 162398097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).