ethyl 2-cyclohexylsulfonylbutanoate

C12H22O4S — CID 64660670

IUPACethyl 2-cyclohexylsulfonylbutanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C12H22O4S/c1-3-11(12(13)16-4-2)17(14,15)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3
InChIKeyPPMJFFHFUDOPBW-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.08
Rot. Bonds5

About ethyl 2-cyclohexylsulfonylbutanoate

ethyl 2-cyclohexylsulfonylbutanoate (PubChem CID 64660670) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is ethyl 2-cyclohexylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 2-cyclohexylsulfonylbutanoate
PubChem CID64660670
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Nameethyl 2-cyclohexylsulfonylbutanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C12H22O4S/c1-3-11(12(13)16-4-2)17(14,15)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3
InChIKeyPPMJFFHFUDOPBW-UHFFFAOYSA-N
XLogP2.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-cyclohexylsulfonylbutanoate 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 ethyl 2-cyclohexylsulfonylbutanoate?
The IUPAC name of ethyl 2-cyclohexylsulfonylbutanoate (CID 64660670) is ethyl 2-cyclohexylsulfonylbutanoate.
What is the SMILES notation for ethyl 2-cyclohexylsulfonylbutanoate?
The canonical SMILES for ethyl 2-cyclohexylsulfonylbutanoate is CCOC(=O)C(CC)S(=O)(=O)C1CCCCC1.
What is the InChIKey of ethyl 2-cyclohexylsulfonylbutanoate?
The InChIKey is PPMJFFHFUDOPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-3-11(12(13)16-4-2)17(14,15)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 2-cyclohexylsulfonylbutanoate?
ethyl 2-cyclohexylsulfonylbutanoate has a molecular weight of 262.37 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexylsulfonylbutanoate is sourced from PubChem (CID 64660670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).