(4-methylphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate

C15H13ClO3S — CID 26946341

IUPAC(4-methylphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate
SMILESCc1ccc(OS(=O)(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H13ClO3S/c1-12-2-8-15(9-3-12)19-20(17,18)11-10-13-4-6-14(16)7-5-13/h2-11H,1H3/b11-10+
InChIKeyBHEGZOSYRJHJMK-ZHACJKMWSA-N
MW308.79 g/mol
LogP4.03
Rot. Bonds4

About (4-methylphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate

(4-methylphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate (PubChem CID 26946341) has the molecular formula C15H13ClO3S and a molecular weight of 308.79 g/mol. Its IUPAC name is (4-methylphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate.

Molecular Properties

Compound Name(4-methylphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate
PubChem CID26946341
Molecular FormulaC15H13ClO3S
Molecular Weight308.79 g/mol
Exact Mass308.03
IUPAC Name(4-methylphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate
SMILESCc1ccc(OS(=O)(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H13ClO3S/c1-12-2-8-15(9-3-12)19-20(17,18)11-10-13-4-6-14(16)7-5-13/h2-11H,1H3/b11-10+
InChIKeyBHEGZOSYRJHJMK-ZHACJKMWSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-methylphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-2-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylethenyl]-4-methylbenzene
CID 14929190
1-chloro-4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]benzene
CID 20730510
1-[(E)-2-(4-methoxyphenyl)ethenyl]sulfonyl-4-methylbenzene
CID 13140763
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-methylbenzenesulfonamide
CID 24755429
bis(4-chlorophenyl) sulfate
CID 57162501
1-chloro-4-[(E)-3-(4-methylphenyl)prop-1-enyl]benzene
CID 25149973
1-chloro-4-[(E)-3-(4-methylphenyl)prop-2-enyl]benzene
CID 11379525
N-[(4-chlorophenoxy)-methyl-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 134927709
S-ethyl (E)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]prop-2-enethioate
CID 154719607
(4-chlorophenoxy)-hydroxy-oxo-sulfanylidene-λ6-sulfane
CID 88814973
hydroxy-(4-methylphenoxy)-oxo-sulfanylidene-λ6-sulfane
CID 54397585
1-chloro-4-methylbenzene;ethane;1-methoxy-4-methylbenzene
CID 145316184

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate?
The IUPAC name of (4-methylphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate (CID 26946341) is (4-methylphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate.
What is the SMILES notation for (4-methylphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate?
The canonical SMILES for (4-methylphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate is Cc1ccc(OS(=O)(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-methylphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate?
The InChIKey is BHEGZOSYRJHJMK-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H13ClO3S/c1-12-2-8-15(9-3-12)19-20(17,18)11-10-13-4-6-14(16)7-5-13/h2-11H,1H3/b11-10+.
What are the key properties of (4-methylphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate?
(4-methylphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate has a molecular weight of 308.79 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate is sourced from PubChem (CID 26946341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).