[3-(2-methoxyethoxy)-3-methylbutyl] methanesulfonate

C9H20O5S — CID 88558656

IUPAC[3-(2-methoxyethoxy)-3-methylbutyl] methanesulfonate
SMILESCOCCOC(C)(C)CCOS(C)(=O)=O
InChIInChI=1S/C9H20O5S/c1-9(2,13-8-7-12-3)5-6-14-15(4,10)11/h5-8H2,1-4H3
InChIKeyXTLWRUIZNUDSPG-UHFFFAOYSA-N
MW240.32 g/mol
LogP0.79
Rot. Bonds8

About [3-(2-methoxyethoxy)-3-methylbutyl] methanesulfonate

[3-(2-methoxyethoxy)-3-methylbutyl] methanesulfonate (PubChem CID 88558656) has the molecular formula C9H20O5S and a molecular weight of 240.32 g/mol. Its IUPAC name is [3-(2-methoxyethoxy)-3-methylbutyl] methanesulfonate.

Molecular Properties

Compound Name[3-(2-methoxyethoxy)-3-methylbutyl] methanesulfonate
PubChem CID88558656
Molecular FormulaC9H20O5S
Molecular Weight240.32 g/mol
Exact Mass240.10
IUPAC Name[3-(2-methoxyethoxy)-3-methylbutyl] methanesulfonate
SMILESCOCCOC(C)(C)CCOS(C)(=O)=O
InChIInChI=1S/C9H20O5S/c1-9(2,13-8-7-12-3)5-6-14-15(4,10)11/h5-8H2,1-4H3
InChIKeyXTLWRUIZNUDSPG-UHFFFAOYSA-N
XLogP0.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyethoxy)-3-methylbutyl] methanesulfonate?
The IUPAC name of [3-(2-methoxyethoxy)-3-methylbutyl] methanesulfonate (CID 88558656) is [3-(2-methoxyethoxy)-3-methylbutyl] methanesulfonate.
What is the SMILES notation for [3-(2-methoxyethoxy)-3-methylbutyl] methanesulfonate?
The canonical SMILES for [3-(2-methoxyethoxy)-3-methylbutyl] methanesulfonate is COCCOC(C)(C)CCOS(C)(=O)=O.
What is the InChIKey of [3-(2-methoxyethoxy)-3-methylbutyl] methanesulfonate?
The InChIKey is XTLWRUIZNUDSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O5S/c1-9(2,13-8-7-12-3)5-6-14-15(4,10)11/h5-8H2,1-4H3.
What are the key properties of [3-(2-methoxyethoxy)-3-methylbutyl] methanesulfonate?
[3-(2-methoxyethoxy)-3-methylbutyl] methanesulfonate has a molecular weight of 240.32 g/mol, XLogP of 0.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyethoxy)-3-methylbutyl] methanesulfonate is sourced from PubChem (CID 88558656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).