2,3-dimethylbutyl methanesulfonate

C7H16O3S — CID 19043381

IUPAC2,3-dimethylbutyl methanesulfonate
SMILESCC(C)C(C)COS(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-6(2)7(3)5-10-11(4,8)9/h6-7H,5H2,1-4H3
InChIKeyISLJHCWDTKKSFX-UHFFFAOYSA-N
MW180.27 g/mol
LogP1.25
Rot. Bonds4

About 2,3-dimethylbutyl methanesulfonate

2,3-dimethylbutyl methanesulfonate (PubChem CID 19043381) has the molecular formula C7H16O3S and a molecular weight of 180.27 g/mol. Its IUPAC name is 2,3-dimethylbutyl methanesulfonate.

Molecular Properties

Compound Name2,3-dimethylbutyl methanesulfonate
PubChem CID19043381
Molecular FormulaC7H16O3S
Molecular Weight180.27 g/mol
Exact Mass180.08
IUPAC Name2,3-dimethylbutyl methanesulfonate
SMILESCC(C)C(C)COS(C)(=O)=O
InChIInChI=1S/C7H16O3S/c1-6(2)7(3)5-10-11(4,8)9/h6-7H,5H2,1-4H3
InChIKeyISLJHCWDTKKSFX-UHFFFAOYSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.25
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 2,3-dimethylbutyl methanesulfonate?
The IUPAC name of 2,3-dimethylbutyl methanesulfonate (CID 19043381) is 2,3-dimethylbutyl methanesulfonate.
What is the SMILES notation for 2,3-dimethylbutyl methanesulfonate?
The canonical SMILES for 2,3-dimethylbutyl methanesulfonate is CC(C)C(C)COS(C)(=O)=O.
What is the InChIKey of 2,3-dimethylbutyl methanesulfonate?
The InChIKey is ISLJHCWDTKKSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O3S/c1-6(2)7(3)5-10-11(4,8)9/h6-7H,5H2,1-4H3.
What are the key properties of 2,3-dimethylbutyl methanesulfonate?
2,3-dimethylbutyl methanesulfonate has a molecular weight of 180.27 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutyl methanesulfonate is sourced from PubChem (CID 19043381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).