4,4-dimethylpentan-2-yl methanesulfonate

C8H18O3S — CID 22272918

IUPAC4,4-dimethylpentan-2-yl methanesulfonate
SMILESCC(CC(C)(C)C)OS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-7(6-8(2,3)4)11-12(5,9)10/h7H,6H2,1-5H3
InChIKeyFJJCKUQPUZJIRD-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.79
Rot. Bonds3

About 4,4-dimethylpentan-2-yl methanesulfonate

4,4-dimethylpentan-2-yl methanesulfonate (PubChem CID 22272918) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is 4,4-dimethylpentan-2-yl methanesulfonate.

Molecular Properties

Compound Name4,4-dimethylpentan-2-yl methanesulfonate
PubChem CID22272918
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Name4,4-dimethylpentan-2-yl methanesulfonate
SMILESCC(CC(C)(C)C)OS(C)(=O)=O
InChIInChI=1S/C8H18O3S/c1-7(6-8(2,3)4)11-12(5,9)10/h7H,6H2,1-5H3
InChIKeyFJJCKUQPUZJIRD-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.79
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 4,4-dimethylpentan-2-yl methanesulfonate?
The IUPAC name of 4,4-dimethylpentan-2-yl methanesulfonate (CID 22272918) is 4,4-dimethylpentan-2-yl methanesulfonate.
What is the SMILES notation for 4,4-dimethylpentan-2-yl methanesulfonate?
The canonical SMILES for 4,4-dimethylpentan-2-yl methanesulfonate is CC(CC(C)(C)C)OS(C)(=O)=O.
What is the InChIKey of 4,4-dimethylpentan-2-yl methanesulfonate?
The InChIKey is FJJCKUQPUZJIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-7(6-8(2,3)4)11-12(5,9)10/h7H,6H2,1-5H3.
What are the key properties of 4,4-dimethylpentan-2-yl methanesulfonate?
4,4-dimethylpentan-2-yl methanesulfonate has a molecular weight of 194.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentan-2-yl methanesulfonate is sourced from PubChem (CID 22272918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).