2-oxo-5-prop-2-enoxycyclohexane-1-sulfonic acid

C9H14O5S — CID 141440752

IUPAC2-oxo-5-prop-2-enoxycyclohexane-1-sulfonic acid
SMILESC=CCOC1CCC(=O)C(S(=O)(=O)O)C1
InChIInChI=1S/C9H14O5S/c1-2-5-14-7-3-4-8(10)9(6-7)15(11,12)13/h2,7,9H,1,3-6H2,(H,11,12,13)
InChIKeyYHMSZDFNHZCXKL-UHFFFAOYSA-N
MW234.27 g/mol
LogP0.57
Rot. Bonds4

About 2-oxo-5-prop-2-enoxycyclohexane-1-sulfonic acid

2-oxo-5-prop-2-enoxycyclohexane-1-sulfonic acid (PubChem CID 141440752) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-oxo-5-prop-2-enoxycyclohexane-1-sulfonic acid.

Molecular Properties

Compound Name2-oxo-5-prop-2-enoxycyclohexane-1-sulfonic acid
PubChem CID141440752
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Name2-oxo-5-prop-2-enoxycyclohexane-1-sulfonic acid
SMILESC=CCOC1CCC(=O)C(S(=O)(=O)O)C1
InChIInChI=1S/C9H14O5S/c1-2-5-14-7-3-4-8(10)9(6-7)15(11,12)13/h2,7,9H,1,3-6H2,(H,11,12,13)
InChIKeyYHMSZDFNHZCXKL-UHFFFAOYSA-N
XLogP0.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-oxo-5-prop-2-enoxycyclohexane-1-sulfonic 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-oxo-5-prop-2-enoxycyclohexane-1-sulfonic acid?
The IUPAC name of 2-oxo-5-prop-2-enoxycyclohexane-1-sulfonic acid (CID 141440752) is 2-oxo-5-prop-2-enoxycyclohexane-1-sulfonic acid.
What is the SMILES notation for 2-oxo-5-prop-2-enoxycyclohexane-1-sulfonic acid?
The canonical SMILES for 2-oxo-5-prop-2-enoxycyclohexane-1-sulfonic acid is C=CCOC1CCC(=O)C(S(=O)(=O)O)C1.
What is the InChIKey of 2-oxo-5-prop-2-enoxycyclohexane-1-sulfonic acid?
The InChIKey is YHMSZDFNHZCXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5S/c1-2-5-14-7-3-4-8(10)9(6-7)15(11,12)13/h2,7,9H,1,3-6H2,(H,11,12,13).
What are the key properties of 2-oxo-5-prop-2-enoxycyclohexane-1-sulfonic acid?
2-oxo-5-prop-2-enoxycyclohexane-1-sulfonic acid has a molecular weight of 234.27 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-prop-2-enoxycyclohexane-1-sulfonic acid is sourced from PubChem (CID 141440752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).