4-[(E)-2-(4-ethoxycarbonylphenyl)ethenyl]benzenesulfonic acid

C17H16O5S — CID 5473680

IUPAC4-[(E)-2-(4-ethoxycarbonylphenyl)ethenyl]benzenesulfonic acid
SMILESCCOC(=O)c1ccc(/C=C/c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C17H16O5S/c1-2-22-17(18)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)23(19,20)21/h3-12H,2H2,1H3,(H,19,20,21)/b4-3+
InChIKeyNRRCVYNRSGAPOK-ONEGZZNKSA-N
MW332.38 g/mol
LogP3.28
Rot. Bonds5

About 4-[(E)-2-(4-ethoxycarbonylphenyl)ethenyl]benzenesulfonic acid

4-[(E)-2-(4-ethoxycarbonylphenyl)ethenyl]benzenesulfonic acid (PubChem CID 5473680) has the molecular formula C17H16O5S and a molecular weight of 332.38 g/mol. Its IUPAC name is 4-[(E)-2-(4-ethoxycarbonylphenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(E)-2-(4-ethoxycarbonylphenyl)ethenyl]benzenesulfonic acid
PubChem CID5473680
Molecular FormulaC17H16O5S
Molecular Weight332.38 g/mol
Exact Mass332.07
IUPAC Name4-[(E)-2-(4-ethoxycarbonylphenyl)ethenyl]benzenesulfonic acid
SMILESCCOC(=O)c1ccc(/C=C/c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C17H16O5S/c1-2-22-17(18)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)23(19,20)21/h3-12H,2H2,1H3,(H,19,20,21)/b4-3+
InChIKeyNRRCVYNRSGAPOK-ONEGZZNKSA-N
XLogP3.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-ethoxycarbonylphenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 4-[(E)-2-(4-ethoxycarbonylphenyl)ethenyl]benzenesulfonic acid (CID 5473680) is 4-[(E)-2-(4-ethoxycarbonylphenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(E)-2-(4-ethoxycarbonylphenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 4-[(E)-2-(4-ethoxycarbonylphenyl)ethenyl]benzenesulfonic acid is CCOC(=O)c1ccc(/C=C/c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-2-(4-ethoxycarbonylphenyl)ethenyl]benzenesulfonic acid?
The InChIKey is NRRCVYNRSGAPOK-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H16O5S/c1-2-22-17(18)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)23(19,20)21/h3-12H,2H2,1H3,(H,19,20,21)/b4-3+.
What are the key properties of 4-[(E)-2-(4-ethoxycarbonylphenyl)ethenyl]benzenesulfonic acid?
4-[(E)-2-(4-ethoxycarbonylphenyl)ethenyl]benzenesulfonic acid has a molecular weight of 332.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-ethoxycarbonylphenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 5473680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).