(1-ethyl-2-fluorocyclohexyl) hydrogen sulfate

C8H15FO4S — CID 87625055

IUPAC(1-ethyl-2-fluorocyclohexyl) hydrogen sulfate
SMILESCCC1(OS(=O)(=O)O)CCCCC1F
InChIInChI=1S/C8H15FO4S/c1-2-8(13-14(10,11)12)6-4-3-5-7(8)9/h7H,2-6H2,1H3,(H,10,11,12)
InChIKeyOLLBDIPWJQTODJ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.87
Rot. Bonds3

About (1-ethyl-2-fluorocyclohexyl) hydrogen sulfate

(1-ethyl-2-fluorocyclohexyl) hydrogen sulfate (PubChem CID 87625055) has the molecular formula C8H15FO4S and a molecular weight of 226.27 g/mol. Its IUPAC name is (1-ethyl-2-fluorocyclohexyl) hydrogen sulfate.

Molecular Properties

Compound Name(1-ethyl-2-fluorocyclohexyl) hydrogen sulfate
PubChem CID87625055
Molecular FormulaC8H15FO4S
Molecular Weight226.27 g/mol
Exact Mass226.07
IUPAC Name(1-ethyl-2-fluorocyclohexyl) hydrogen sulfate
SMILESCCC1(OS(=O)(=O)O)CCCCC1F
InChIInChI=1S/C8H15FO4S/c1-2-8(13-14(10,11)12)6-4-3-5-7(8)9/h7H,2-6H2,1H3,(H,10,11,12)
InChIKeyOLLBDIPWJQTODJ-UHFFFAOYSA-N
XLogP1.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-ethyl-2-fluorocyclohexyl) hydrogen sulfate 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

5-ethyl-5-methylcyclononane-1-sulfonic acid
CID 91542049
(1,2-diethylcyclohexyl) dihydrogen phosphate
CID 67296189
bis(1,2-diethylcyclohexyl) hydrogen phosphate
CID 67296328
sodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate
CID 134586980
(2,2-diaminocyclohexyl) hydrogen sulfate
CID 155182991
[2-fluoro-1-(2,2,2-trifluoroethyl)cyclohexyl] sulfite
CID 154047315
(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
CID 175495311
4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid
CID 174843506
bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386872
1-(cyclopentylamino)propane-1-sulfonic acid
CID 157022860
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
[2-(1,2-dimethylcyclohexyl)-1-ethylcyclohexyl] dihydrogen phosphate
CID 67295920

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-2-fluorocyclohexyl) hydrogen sulfate?
The IUPAC name of (1-ethyl-2-fluorocyclohexyl) hydrogen sulfate (CID 87625055) is (1-ethyl-2-fluorocyclohexyl) hydrogen sulfate.
What is the SMILES notation for (1-ethyl-2-fluorocyclohexyl) hydrogen sulfate?
The canonical SMILES for (1-ethyl-2-fluorocyclohexyl) hydrogen sulfate is CCC1(OS(=O)(=O)O)CCCCC1F.
What is the InChIKey of (1-ethyl-2-fluorocyclohexyl) hydrogen sulfate?
The InChIKey is OLLBDIPWJQTODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO4S/c1-2-8(13-14(10,11)12)6-4-3-5-7(8)9/h7H,2-6H2,1H3,(H,10,11,12).
What are the key properties of (1-ethyl-2-fluorocyclohexyl) hydrogen sulfate?
(1-ethyl-2-fluorocyclohexyl) hydrogen sulfate has a molecular weight of 226.27 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-2-fluorocyclohexyl) hydrogen sulfate is sourced from PubChem (CID 87625055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).