1-(2,4-dichlorophenyl)ethenyl 4-methylbenzenesulfonate

C15H12Cl2O3S — CID 162400171

IUPAC1-(2,4-dichlorophenyl)ethenyl 4-methylbenzenesulfonate
SMILESC=C(OS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2O3S/c1-10-3-6-13(7-4-10)21(18,19)20-11(2)14-8-5-12(16)9-15(14)17/h3-9H,2H2,1H3
InChIKeyOKRWNZLVMZHEAY-UHFFFAOYSA-N
MW343.23 g/mol
LogP4.68
Rot. Bonds4

About 1-(2,4-dichlorophenyl)ethenyl 4-methylbenzenesulfonate

1-(2,4-dichlorophenyl)ethenyl 4-methylbenzenesulfonate (PubChem CID 162400171) has the molecular formula C15H12Cl2O3S and a molecular weight of 343.23 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)ethenyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)ethenyl 4-methylbenzenesulfonate
PubChem CID162400171
Molecular FormulaC15H12Cl2O3S
Molecular Weight343.23 g/mol
Exact Mass341.99
IUPAC Name1-(2,4-dichlorophenyl)ethenyl 4-methylbenzenesulfonate
SMILESC=C(OS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H12Cl2O3S/c1-10-3-6-13(7-4-10)21(18,19)20-11(2)14-8-5-12(16)9-15(14)17/h3-9H,2H2,1H3
InChIKeyOKRWNZLVMZHEAY-UHFFFAOYSA-N
XLogP4.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 54.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)ethenyl 4-methylbenzenesulfonate?
The IUPAC name of 1-(2,4-dichlorophenyl)ethenyl 4-methylbenzenesulfonate (CID 162400171) is 1-(2,4-dichlorophenyl)ethenyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(2,4-dichlorophenyl)ethenyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(2,4-dichlorophenyl)ethenyl 4-methylbenzenesulfonate is C=C(OS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)ethenyl 4-methylbenzenesulfonate?
The InChIKey is OKRWNZLVMZHEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O3S/c1-10-3-6-13(7-4-10)21(18,19)20-11(2)14-8-5-12(16)9-15(14)17/h3-9H,2H2,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)ethenyl 4-methylbenzenesulfonate?
1-(2,4-dichlorophenyl)ethenyl 4-methylbenzenesulfonate has a molecular weight of 343.23 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)ethenyl 4-methylbenzenesulfonate is sourced from PubChem (CID 162400171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).