2-ethylhexyl cyclopentanesulfonate

C13H26O3S — CID 22436842

IUPAC2-ethylhexyl cyclopentanesulfonate
SMILESCCCCC(CC)COS(=O)(=O)C1CCCC1
InChIInChI=1S/C13H26O3S/c1-3-5-8-12(4-2)11-16-17(14,15)13-9-6-7-10-13/h12-13H,3-11H2,1-2H3
InChIKeyLQLUXWUSCMLDMU-UHFFFAOYSA-N
MW262.41 g/mol
LogP3.49
Rot. Bonds8

About 2-ethylhexyl cyclopentanesulfonate

2-ethylhexyl cyclopentanesulfonate (PubChem CID 22436842) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is 2-ethylhexyl cyclopentanesulfonate.

Molecular Properties

Compound Name2-ethylhexyl cyclopentanesulfonate
PubChem CID22436842
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name2-ethylhexyl cyclopentanesulfonate
SMILESCCCCC(CC)COS(=O)(=O)C1CCCC1
InChIInChI=1S/C13H26O3S/c1-3-5-8-12(4-2)11-16-17(14,15)13-9-6-7-10-13/h12-13H,3-11H2,1-2H3
InChIKeyLQLUXWUSCMLDMU-UHFFFAOYSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl cyclopentanesulfonate?
The IUPAC name of 2-ethylhexyl cyclopentanesulfonate (CID 22436842) is 2-ethylhexyl cyclopentanesulfonate.
What is the SMILES notation for 2-ethylhexyl cyclopentanesulfonate?
The canonical SMILES for 2-ethylhexyl cyclopentanesulfonate is CCCCC(CC)COS(=O)(=O)C1CCCC1.
What is the InChIKey of 2-ethylhexyl cyclopentanesulfonate?
The InChIKey is LQLUXWUSCMLDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-3-5-8-12(4-2)11-16-17(14,15)13-9-6-7-10-13/h12-13H,3-11H2,1-2H3.
What are the key properties of 2-ethylhexyl cyclopentanesulfonate?
2-ethylhexyl cyclopentanesulfonate has a molecular weight of 262.41 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl cyclopentanesulfonate is sourced from PubChem (CID 22436842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).