2-cyclohex-2-en-1-ylsulfonylacetic acid

C8H12O4S — CID 71189951

IUPAC2-cyclohex-2-en-1-ylsulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)C1C=CCCC1
InChIInChI=1S/C8H12O4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h2,4,7H,1,3,5-6H2,(H,9,10)
InChIKeyXDSWPYHLIQXYPH-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.59
Rot. Bonds3

About 2-cyclohex-2-en-1-ylsulfonylacetic acid

2-cyclohex-2-en-1-ylsulfonylacetic acid (PubChem CID 71189951) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-cyclohex-2-en-1-ylsulfonylacetic acid.

Molecular Properties

Compound Name2-cyclohex-2-en-1-ylsulfonylacetic acid
PubChem CID71189951
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name2-cyclohex-2-en-1-ylsulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)C1C=CCCC1
InChIInChI=1S/C8H12O4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h2,4,7H,1,3,5-6H2,(H,9,10)
InChIKeyXDSWPYHLIQXYPH-UHFFFAOYSA-N
XLogP0.59
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyclohex-2-en-1-ylsulfonylacetic 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 2-cyclohex-2-en-1-ylsulfonylacetic acid?
The IUPAC name of 2-cyclohex-2-en-1-ylsulfonylacetic acid (CID 71189951) is 2-cyclohex-2-en-1-ylsulfonylacetic acid.
What is the SMILES notation for 2-cyclohex-2-en-1-ylsulfonylacetic acid?
The canonical SMILES for 2-cyclohex-2-en-1-ylsulfonylacetic acid is O=C(O)CS(=O)(=O)C1C=CCCC1.
What is the InChIKey of 2-cyclohex-2-en-1-ylsulfonylacetic acid?
The InChIKey is XDSWPYHLIQXYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c9-8(10)6-13(11,12)7-4-2-1-3-5-7/h2,4,7H,1,3,5-6H2,(H,9,10).
What are the key properties of 2-cyclohex-2-en-1-ylsulfonylacetic acid?
2-cyclohex-2-en-1-ylsulfonylacetic acid has a molecular weight of 204.25 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-2-en-1-ylsulfonylacetic acid is sourced from PubChem (CID 71189951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).