2-ethylhexyl cyclohexanesulfonate

C14H28O3S — CID 22436793

IUPAC2-ethylhexyl cyclohexanesulfonate
SMILESCCCCC(CC)COS(=O)(=O)C1CCCCC1
InChIInChI=1S/C14H28O3S/c1-3-5-9-13(4-2)12-17-18(15,16)14-10-7-6-8-11-14/h13-14H,3-12H2,1-2H3
InChIKeyGKGBDEVGGJGCCN-UHFFFAOYSA-N
MW276.44 g/mol
LogP3.88
Rot. Bonds8

About 2-ethylhexyl cyclohexanesulfonate

2-ethylhexyl cyclohexanesulfonate (PubChem CID 22436793) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is 2-ethylhexyl cyclohexanesulfonate.

Molecular Properties

Compound Name2-ethylhexyl cyclohexanesulfonate
PubChem CID22436793
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Name2-ethylhexyl cyclohexanesulfonate
SMILESCCCCC(CC)COS(=O)(=O)C1CCCCC1
InChIInChI=1S/C14H28O3S/c1-3-5-9-13(4-2)12-17-18(15,16)14-10-7-6-8-11-14/h13-14H,3-12H2,1-2H3
InChIKeyGKGBDEVGGJGCCN-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 53.88
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 cyclohexanesulfonate?
The IUPAC name of 2-ethylhexyl cyclohexanesulfonate (CID 22436793) is 2-ethylhexyl cyclohexanesulfonate.
What is the SMILES notation for 2-ethylhexyl cyclohexanesulfonate?
The canonical SMILES for 2-ethylhexyl cyclohexanesulfonate is CCCCC(CC)COS(=O)(=O)C1CCCCC1.
What is the InChIKey of 2-ethylhexyl cyclohexanesulfonate?
The InChIKey is GKGBDEVGGJGCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S/c1-3-5-9-13(4-2)12-17-18(15,16)14-10-7-6-8-11-14/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-ethylhexyl cyclohexanesulfonate?
2-ethylhexyl cyclohexanesulfonate has a molecular weight of 276.44 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl cyclohexanesulfonate is sourced from PubChem (CID 22436793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).