4-[2-(2-ethoxy-2-oxoethylidene)hydrazinyl]benzenesulfonic acid

C10H12N2O5S — CID 176888579

IUPAC4-[2-(2-ethoxy-2-oxoethylidene)hydrazinyl]benzenesulfonic acid
SMILESCCOC(=O)C=NNc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H12N2O5S/c1-2-17-10(13)7-11-12-8-3-5-9(6-4-8)18(14,15)16/h3-7,12H,2H2,1H3,(H,14,15,16)
InChIKeyPPOLHHKOGFJDBZ-UHFFFAOYSA-N
MW272.28 g/mol
LogP0.89
Rot. Bonds5

About 4-[2-(2-ethoxy-2-oxoethylidene)hydrazinyl]benzenesulfonic acid

4-[2-(2-ethoxy-2-oxoethylidene)hydrazinyl]benzenesulfonic acid (PubChem CID 176888579) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-[2-(2-ethoxy-2-oxoethylidene)hydrazinyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(2-ethoxy-2-oxoethylidene)hydrazinyl]benzenesulfonic acid
PubChem CID176888579
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Name4-[2-(2-ethoxy-2-oxoethylidene)hydrazinyl]benzenesulfonic acid
SMILESCCOC(=O)C=NNc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H12N2O5S/c1-2-17-10(13)7-11-12-8-3-5-9(6-4-8)18(14,15)16/h3-7,12H,2H2,1H3,(H,14,15,16)
InChIKeyPPOLHHKOGFJDBZ-UHFFFAOYSA-N
XLogP0.89
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[2-(2-ethoxy-2-oxoethylidene)hydrazinyl]benzenesulfonic acid?
The IUPAC name of 4-[2-(2-ethoxy-2-oxoethylidene)hydrazinyl]benzenesulfonic acid (CID 176888579) is 4-[2-(2-ethoxy-2-oxoethylidene)hydrazinyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(2-ethoxy-2-oxoethylidene)hydrazinyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-(2-ethoxy-2-oxoethylidene)hydrazinyl]benzenesulfonic acid is CCOC(=O)C=NNc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[2-(2-ethoxy-2-oxoethylidene)hydrazinyl]benzenesulfonic acid?
The InChIKey is PPOLHHKOGFJDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S/c1-2-17-10(13)7-11-12-8-3-5-9(6-4-8)18(14,15)16/h3-7,12H,2H2,1H3,(H,14,15,16).
What are the key properties of 4-[2-(2-ethoxy-2-oxoethylidene)hydrazinyl]benzenesulfonic acid?
4-[2-(2-ethoxy-2-oxoethylidene)hydrazinyl]benzenesulfonic acid has a molecular weight of 272.28 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethoxy-2-oxoethylidene)hydrazinyl]benzenesulfonic acid is sourced from PubChem (CID 176888579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).