2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid

C11H16O7S — CID 166816239

IUPAC2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid
SMILESC=CC(=O)OC1CCC(OC(=O)CS(=O)(=O)O)CC1
InChIInChI=1S/C11H16O7S/c1-2-10(12)17-8-3-5-9(6-4-8)18-11(13)7-19(14,15)16/h2,8-9H,1,3-7H2,(H,14,15,16)
InChIKeyITWFIEUSMRZSBE-UHFFFAOYSA-N
MW292.31 g/mol
LogP0.46
Rot. Bonds5

About 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid

2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid (PubChem CID 166816239) has the molecular formula C11H16O7S and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid
PubChem CID166816239
Molecular FormulaC11H16O7S
Molecular Weight292.31 g/mol
Exact Mass292.06
IUPAC Name2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid
SMILESC=CC(=O)OC1CCC(OC(=O)CS(=O)(=O)O)CC1
InChIInChI=1S/C11H16O7S/c1-2-10(12)17-8-3-5-9(6-4-8)18-11(13)7-19(14,15)16/h2,8-9H,1,3-7H2,(H,14,15,16)
InChIKeyITWFIEUSMRZSBE-UHFFFAOYSA-N
XLogP0.46
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)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

Related Compounds

CID 159294157
CID 159294157
[4-(hydroxymethyl)cyclohexyl] prop-2-enoate
CID 135259704
3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 126549856
2-(4-prop-2-enoyloxycyclohexyl)acetic acid
CID 138732597
[4-(trifluoromethylsulfonylamino)cyclohexyl] prop-2-enoate
CID 58980520
[4-[diethyl-(4-prop-2-enoyloxycyclohexanecarbonyl)germyl]carbonylcyclohexyl] prop-2-enoate
CID 140658540
2-(2,3-dihydro-1H-inden-2-yloxy)-2-oxoethanesulfonic acid
CID 121308546
cyclododecyl prop-2-enoate;prop-2-enoic acid
CID 162264812
3,3,3-trifluoro-2-(4-prop-2-enoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140770677
(4-decoxycyclohexyl) prop-2-enoate
CID 141237314
cyclohexyl prop-2-enoate;2-methylprop-1-ene
CID 174895643
(6-ethyloxan-3-yl) prop-2-enoate
CID 145009692

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid?
The IUPAC name of 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid (CID 166816239) is 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid.
What is the SMILES notation for 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid?
The canonical SMILES for 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid is C=CC(=O)OC1CCC(OC(=O)CS(=O)(=O)O)CC1.
What is the InChIKey of 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid?
The InChIKey is ITWFIEUSMRZSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O7S/c1-2-10(12)17-8-3-5-9(6-4-8)18-11(13)7-19(14,15)16/h2,8-9H,1,3-7H2,(H,14,15,16).
What are the key properties of 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid?
2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid has a molecular weight of 292.31 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(4-prop-2-enoyloxycyclohexyl)oxyethanesulfonic acid is sourced from PubChem (CID 166816239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).