2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid

C12H20O7S — CID 165071761

IUPAC2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)C1CCCC(OCC2CO2)C1
InChIInChI=1S/C12H20O7S/c13-12(17-4-5-20(14,15)16)9-2-1-3-10(6-9)18-7-11-8-19-11/h9-11H,1-8H2,(H,14,15,16)
InChIKeyVKPOVGMKJKNAOA-UHFFFAOYSA-N
MW308.35 g/mol
LogP0.39
Rot. Bonds7

About 2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid

2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid (PubChem CID 165071761) has the molecular formula C12H20O7S and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid
PubChem CID165071761
Molecular FormulaC12H20O7S
Molecular Weight308.35 g/mol
Exact Mass308.09
IUPAC Name2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)C1CCCC(OCC2CO2)C1
InChIInChI=1S/C12H20O7S/c13-12(17-4-5-20(14,15)16)9-2-1-3-10(6-9)18-7-11-8-19-11/h9-11H,1-8H2,(H,14,15,16)
InChIKeyVKPOVGMKJKNAOA-UHFFFAOYSA-N
XLogP0.39
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic 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-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid?
The IUPAC name of 2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid (CID 165071761) is 2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid?
The canonical SMILES for 2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid is O=C(OCCS(=O)(=O)O)C1CCCC(OCC2CO2)C1.
What is the InChIKey of 2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid?
The InChIKey is VKPOVGMKJKNAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7S/c13-12(17-4-5-20(14,15)16)9-2-1-3-10(6-9)18-7-11-8-19-11/h9-11H,1-8H2,(H,14,15,16).
What are the key properties of 2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid?
2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid has a molecular weight of 308.35 g/mol, XLogP of 0.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 165071761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).