5-ethylidene-1-sulfocyclohex-3-ene-1,3-dicarboxylic acid

C10H12O7S — CID 150542299

IUPAC5-ethylidene-1-sulfocyclohex-3-ene-1,3-dicarboxylic acid
SMILESCC=C1C=C(C(=O)O)CC(C(=O)O)(S(=O)(=O)O)C1
InChIInChI=1S/C10H12O7S/c1-2-6-3-7(8(11)12)5-10(4-6,9(13)14)18(15,16)17/h2-3H,4-5H2,1H3,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeyIGDFIZSPJQOMQY-UHFFFAOYSA-N
MW276.27 g/mol
LogP0.45
Rot. Bonds3

About 5-ethylidene-1-sulfocyclohex-3-ene-1,3-dicarboxylic acid

5-ethylidene-1-sulfocyclohex-3-ene-1,3-dicarboxylic acid (PubChem CID 150542299) has the molecular formula C10H12O7S and a molecular weight of 276.27 g/mol. Its IUPAC name is 5-ethylidene-1-sulfocyclohex-3-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-ethylidene-1-sulfocyclohex-3-ene-1,3-dicarboxylic acid
PubChem CID150542299
Molecular FormulaC10H12O7S
Molecular Weight276.27 g/mol
Exact Mass276.03
IUPAC Name5-ethylidene-1-sulfocyclohex-3-ene-1,3-dicarboxylic acid
SMILESCC=C1C=C(C(=O)O)CC(C(=O)O)(S(=O)(=O)O)C1
InChIInChI=1S/C10H12O7S/c1-2-6-3-7(8(11)12)5-10(4-6,9(13)14)18(15,16)17/h2-3H,4-5H2,1H3,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeyIGDFIZSPJQOMQY-UHFFFAOYSA-N
XLogP0.45
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-ethylidene-1-sulfocyclohex-3-ene-1,3-dicarboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethylidene-1-sulfocyclohex-3-ene-1,3-dicarboxylic acid?
The IUPAC name of 5-ethylidene-1-sulfocyclohex-3-ene-1,3-dicarboxylic acid (CID 150542299) is 5-ethylidene-1-sulfocyclohex-3-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-ethylidene-1-sulfocyclohex-3-ene-1,3-dicarboxylic acid?
The canonical SMILES for 5-ethylidene-1-sulfocyclohex-3-ene-1,3-dicarboxylic acid is CC=C1C=C(C(=O)O)CC(C(=O)O)(S(=O)(=O)O)C1.
What is the InChIKey of 5-ethylidene-1-sulfocyclohex-3-ene-1,3-dicarboxylic acid?
The InChIKey is IGDFIZSPJQOMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O7S/c1-2-6-3-7(8(11)12)5-10(4-6,9(13)14)18(15,16)17/h2-3H,4-5H2,1H3,(H,11,12)(H,13,14)(H,15,16,17).
What are the key properties of 5-ethylidene-1-sulfocyclohex-3-ene-1,3-dicarboxylic acid?
5-ethylidene-1-sulfocyclohex-3-ene-1,3-dicarboxylic acid has a molecular weight of 276.27 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylidene-1-sulfocyclohex-3-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 150542299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).