2-(3-ethyl-8-oxobicyclo[3.3.1]nonane-2-carbonyl)oxyethanesulfonic acid

C14H22O6S — CID 163567938

IUPAC2-(3-ethyl-8-oxobicyclo[3.3.1]nonane-2-carbonyl)oxyethanesulfonic acid
SMILESCCC1CC2CCC(=O)C(C2)C1C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C14H22O6S/c1-2-10-7-9-3-4-12(15)11(8-9)13(10)14(16)20-5-6-21(17,18)19/h9-11,13H,2-8H2,1H3,(H,17,18,19)
InChIKeyFWUYRFKZXYMGSL-UHFFFAOYSA-N
MW318.39 g/mol
LogP1.45
Rot. Bonds5

About 2-(3-ethyl-8-oxobicyclo[3.3.1]nonane-2-carbonyl)oxyethanesulfonic acid

2-(3-ethyl-8-oxobicyclo[3.3.1]nonane-2-carbonyl)oxyethanesulfonic acid (PubChem CID 163567938) has the molecular formula C14H22O6S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-(3-ethyl-8-oxobicyclo[3.3.1]nonane-2-carbonyl)oxyethanesulfonic acid.

Molecular Properties

Compound Name2-(3-ethyl-8-oxobicyclo[3.3.1]nonane-2-carbonyl)oxyethanesulfonic acid
PubChem CID163567938
Molecular FormulaC14H22O6S
Molecular Weight318.39 g/mol
Exact Mass318.11
IUPAC Name2-(3-ethyl-8-oxobicyclo[3.3.1]nonane-2-carbonyl)oxyethanesulfonic acid
SMILESCCC1CC2CCC(=O)C(C2)C1C(=O)OCCS(=O)(=O)O
InChIInChI=1S/C14H22O6S/c1-2-10-7-9-3-4-12(15)11(8-9)13(10)14(16)20-5-6-21(17,18)19/h9-11,13H,2-8H2,1H3,(H,17,18,19)
InChIKeyFWUYRFKZXYMGSL-UHFFFAOYSA-N
XLogP1.45
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3-ethyl-8-oxobicyclo[3.3.1]nonane-2-carbonyl)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

2-(2-oxooxolane-3-carbonyl)oxyethanesulfonic acid
CID 163626928
2-(cyclohexanecarbonyloxy)ethanesulfonic acid
CID 59360397
2-(3-ethylbicyclo[3.3.1]nonane-2-carbonyl)oxy-1,1-difluoroethanesulfonic acid
CID 166978115
2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
CID 169012901
2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 129061911
2-(cyclopent-2-ene-1-carbonyloxy)ethanesulfonic acid
CID 121308555
4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid
CID 59360444
2-(9H-fluorene-9-carbonyloxy)ethanesulfonic acid
CID 121308516
CID 172829845
CID 172829845
2-[2-(2-ethoxyethoxy)ethoxycarbonyl]-3,5-diethylcyclopentane-1-carboxylic acid
CID 54208615
(1S,5R,7R)-7-(methoxymethoxy)bicyclo[3.2.1]octan-2-one
CID 131862266
propyl 4-oxocyclohexane-1-carboxylate
CID 129121656

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-8-oxobicyclo[3.3.1]nonane-2-carbonyl)oxyethanesulfonic acid?
The IUPAC name of 2-(3-ethyl-8-oxobicyclo[3.3.1]nonane-2-carbonyl)oxyethanesulfonic acid (CID 163567938) is 2-(3-ethyl-8-oxobicyclo[3.3.1]nonane-2-carbonyl)oxyethanesulfonic acid.
What is the SMILES notation for 2-(3-ethyl-8-oxobicyclo[3.3.1]nonane-2-carbonyl)oxyethanesulfonic acid?
The canonical SMILES for 2-(3-ethyl-8-oxobicyclo[3.3.1]nonane-2-carbonyl)oxyethanesulfonic acid is CCC1CC2CCC(=O)C(C2)C1C(=O)OCCS(=O)(=O)O.
What is the InChIKey of 2-(3-ethyl-8-oxobicyclo[3.3.1]nonane-2-carbonyl)oxyethanesulfonic acid?
The InChIKey is FWUYRFKZXYMGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6S/c1-2-10-7-9-3-4-12(15)11(8-9)13(10)14(16)20-5-6-21(17,18)19/h9-11,13H,2-8H2,1H3,(H,17,18,19).
What are the key properties of 2-(3-ethyl-8-oxobicyclo[3.3.1]nonane-2-carbonyl)oxyethanesulfonic acid?
2-(3-ethyl-8-oxobicyclo[3.3.1]nonane-2-carbonyl)oxyethanesulfonic acid has a molecular weight of 318.39 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-8-oxobicyclo[3.3.1]nonane-2-carbonyl)oxyethanesulfonic acid is sourced from PubChem (CID 163567938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).