2,2,4,4-tetramethylpentan-3-yl ethanesulfonate

C11H24O3S — CID 89439647

IUPAC2,2,4,4-tetramethylpentan-3-yl ethanesulfonate
SMILESCCS(=O)(=O)OC(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C11H24O3S/c1-8-15(12,13)14-9(10(2,3)4)11(5,6)7/h9H,8H2,1-7H3
InChIKeyLCBGEDJOWNFVKH-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.81
Rot. Bonds3

About 2,2,4,4-tetramethylpentan-3-yl ethanesulfonate

2,2,4,4-tetramethylpentan-3-yl ethanesulfonate (PubChem CID 89439647) has the molecular formula C11H24O3S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2,2,4,4-tetramethylpentan-3-yl ethanesulfonate.

Molecular Properties

Compound Name2,2,4,4-tetramethylpentan-3-yl ethanesulfonate
PubChem CID89439647
Molecular FormulaC11H24O3S
Molecular Weight236.38 g/mol
Exact Mass236.14
IUPAC Name2,2,4,4-tetramethylpentan-3-yl ethanesulfonate
SMILESCCS(=O)(=O)OC(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C11H24O3S/c1-8-15(12,13)14-9(10(2,3)4)11(5,6)7/h9H,8H2,1-7H3
InChIKeyLCBGEDJOWNFVKH-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.81
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 2,2,4,4-tetramethylpentan-3-yl ethanesulfonate?
The IUPAC name of 2,2,4,4-tetramethylpentan-3-yl ethanesulfonate (CID 89439647) is 2,2,4,4-tetramethylpentan-3-yl ethanesulfonate.
What is the SMILES notation for 2,2,4,4-tetramethylpentan-3-yl ethanesulfonate?
The canonical SMILES for 2,2,4,4-tetramethylpentan-3-yl ethanesulfonate is CCS(=O)(=O)OC(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,2,4,4-tetramethylpentan-3-yl ethanesulfonate?
The InChIKey is LCBGEDJOWNFVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O3S/c1-8-15(12,13)14-9(10(2,3)4)11(5,6)7/h9H,8H2,1-7H3.
What are the key properties of 2,2,4,4-tetramethylpentan-3-yl ethanesulfonate?
2,2,4,4-tetramethylpentan-3-yl ethanesulfonate has a molecular weight of 236.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethylpentan-3-yl ethanesulfonate is sourced from PubChem (CID 89439647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).