(4-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate

C15H13ClO4S — CID 155513109

IUPAC(4-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate
SMILESCOc1ccc(OS(=O)(=O)/C=C/c2cccc(Cl)c2)cc1
InChIInChI=1S/C15H13ClO4S/c1-19-14-5-7-15(8-6-14)20-21(17,18)10-9-12-3-2-4-13(16)11-12/h2-11H,1H3/b10-9+
InChIKeyNJINCACOMXGMDE-MDZDMXLPSA-N
MW324.79 g/mol
LogP3.73
Rot. Bonds5

About (4-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate

(4-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate (PubChem CID 155513109) has the molecular formula C15H13ClO4S and a molecular weight of 324.79 g/mol. Its IUPAC name is (4-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate
PubChem CID155513109
Molecular FormulaC15H13ClO4S
Molecular Weight324.79 g/mol
Exact Mass324.02
IUPAC Name(4-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate
SMILESCOc1ccc(OS(=O)(=O)/C=C/c2cccc(Cl)c2)cc1
InChIInChI=1S/C15H13ClO4S/c1-19-14-5-7-15(8-6-14)20-21(17,18)10-9-12-3-2-4-13(16)11-12/h2-11H,1H3/b10-9+
InChIKeyNJINCACOMXGMDE-MDZDMXLPSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 6110518
4-Methoxyphenyl phenylmethanesulfonate
CID 15074559
(3-methoxyphenyl) (E)-2-(2-chlorophenyl)ethenesulfonate
CID 155517566
(3-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate
CID 155528319
(4-methoxyphenyl) (E)-2-(2-chlorophenyl)ethenesulfonate
CID 155533319
(2-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate
CID 155544022
(2-methoxyphenyl) (E)-2-(2-chlorophenyl)ethenesulfonate
CID 155566478
4-Methoxyphenyl 2-phenylethenesulfonate
CID 6036014
1-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylmethyl]-4-methoxybenzene
CID 22065292
(3-methoxyphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate
CID 24420623
2-chloro-4-fluoro-1-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
CID 24755398
(2-methoxyphenyl) (E)-2-(4-chlorophenyl)ethenesulfonate
CID 26946782

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate?
The IUPAC name of (4-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate (CID 155513109) is (4-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate.
What is the SMILES notation for (4-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate?
The canonical SMILES for (4-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate is COc1ccc(OS(=O)(=O)/C=C/c2cccc(Cl)c2)cc1.
What is the InChIKey of (4-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate?
The InChIKey is NJINCACOMXGMDE-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H13ClO4S/c1-19-14-5-7-15(8-6-14)20-21(17,18)10-9-12-3-2-4-13(16)11-12/h2-11H,1H3/b10-9+.
What are the key properties of (4-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate?
(4-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate has a molecular weight of 324.79 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) (E)-2-(3-chlorophenyl)ethenesulfonate is sourced from PubChem (CID 155513109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).