2,2-diethylbutyl methanesulfonate

C9H20O3S — CID 11020101

IUPAC2,2-diethylbutyl methanesulfonate
SMILESCCC(CC)(CC)COS(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-5-9(6-2,7-3)8-12-13(4,10)11/h5-8H2,1-4H3
InChIKeyREDXZZPDKFIULP-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.18
Rot. Bonds6

About 2,2-diethylbutyl methanesulfonate

2,2-diethylbutyl methanesulfonate (PubChem CID 11020101) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 2,2-diethylbutyl methanesulfonate.

Molecular Properties

Compound Name2,2-diethylbutyl methanesulfonate
PubChem CID11020101
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name2,2-diethylbutyl methanesulfonate
SMILESCCC(CC)(CC)COS(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-5-9(6-2,7-3)8-12-13(4,10)11/h5-8H2,1-4H3
InChIKeyREDXZZPDKFIULP-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.18
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-diethylbutyl methanesulfonate?
The IUPAC name of 2,2-diethylbutyl methanesulfonate (CID 11020101) is 2,2-diethylbutyl methanesulfonate.
What is the SMILES notation for 2,2-diethylbutyl methanesulfonate?
The canonical SMILES for 2,2-diethylbutyl methanesulfonate is CCC(CC)(CC)COS(C)(=O)=O.
What is the InChIKey of 2,2-diethylbutyl methanesulfonate?
The InChIKey is REDXZZPDKFIULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-5-9(6-2,7-3)8-12-13(4,10)11/h5-8H2,1-4H3.
What are the key properties of 2,2-diethylbutyl methanesulfonate?
2,2-diethylbutyl methanesulfonate has a molecular weight of 208.32 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylbutyl methanesulfonate is sourced from PubChem (CID 11020101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).