(4-butylcyclohexyl) methanesulfonate

C11H22O3S — CID 118246172

IUPAC(4-butylcyclohexyl) methanesulfonate
SMILESCCCCC1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C11H22O3S/c1-3-4-5-10-6-8-11(9-7-10)14-15(2,12)13/h10-11H,3-9H2,1-2H3
InChIKeyMUADTAYJDTYFSJ-UHFFFAOYSA-N
MW234.36 g/mol
LogP2.71
Rot. Bonds5

About (4-butylcyclohexyl) methanesulfonate

(4-butylcyclohexyl) methanesulfonate (PubChem CID 118246172) has the molecular formula C11H22O3S and a molecular weight of 234.36 g/mol. Its IUPAC name is (4-butylcyclohexyl) methanesulfonate.

Molecular Properties

Compound Name(4-butylcyclohexyl) methanesulfonate
PubChem CID118246172
Molecular FormulaC11H22O3S
Molecular Weight234.36 g/mol
Exact Mass234.13
IUPAC Name(4-butylcyclohexyl) methanesulfonate
SMILESCCCCC1CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C11H22O3S/c1-3-4-5-10-6-8-11(9-7-10)14-15(2,12)13/h10-11H,3-9H2,1-2H3
InChIKeyMUADTAYJDTYFSJ-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-butylcyclohexyl) methanesulfonate 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 (4-butylcyclohexyl) methanesulfonate?
The IUPAC name of (4-butylcyclohexyl) methanesulfonate (CID 118246172) is (4-butylcyclohexyl) methanesulfonate.
What is the SMILES notation for (4-butylcyclohexyl) methanesulfonate?
The canonical SMILES for (4-butylcyclohexyl) methanesulfonate is CCCCC1CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of (4-butylcyclohexyl) methanesulfonate?
The InChIKey is MUADTAYJDTYFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3S/c1-3-4-5-10-6-8-11(9-7-10)14-15(2,12)13/h10-11H,3-9H2,1-2H3.
What are the key properties of (4-butylcyclohexyl) methanesulfonate?
(4-butylcyclohexyl) methanesulfonate has a molecular weight of 234.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylcyclohexyl) methanesulfonate is sourced from PubChem (CID 118246172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).