cyclohexyl ethanesulfonate

C8H16O3S — CID 57118699

IUPACcyclohexyl ethanesulfonate
SMILESCCS(=O)(=O)OC1CCCCC1
InChIInChI=1S/C8H16O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChIKeyJUZSPSOIRKRVJX-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.69
Rot. Bonds3

About cyclohexyl ethanesulfonate

cyclohexyl ethanesulfonate (PubChem CID 57118699) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is cyclohexyl ethanesulfonate.

Molecular Properties

Compound Namecyclohexyl ethanesulfonate
PubChem CID57118699
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Namecyclohexyl ethanesulfonate
SMILESCCS(=O)(=O)OC1CCCCC1
InChIInChI=1S/C8H16O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3
InChIKeyJUZSPSOIRKRVJX-UHFFFAOYSA-N
XLogP1.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze cyclohexyl ethanesulfonate 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 cyclohexyl ethanesulfonate?
The IUPAC name of cyclohexyl ethanesulfonate (CID 57118699) is cyclohexyl ethanesulfonate.
What is the SMILES notation for cyclohexyl ethanesulfonate?
The canonical SMILES for cyclohexyl ethanesulfonate is CCS(=O)(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl ethanesulfonate?
The InChIKey is JUZSPSOIRKRVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3.
What are the key properties of cyclohexyl ethanesulfonate?
cyclohexyl ethanesulfonate has a molecular weight of 192.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl ethanesulfonate is sourced from PubChem (CID 57118699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).