2,4-dimethylpentan-3-yl methanesulfonate

C8H18O3S — CID 54447467

IUPAC2,4-dimethylpentan-3-yl methanesulfonate
SMILESCC(C)C(OS(C)(=O)=O)C(C)C
InChIInChI=1S/C8H18O3S/c1-6(2)8(7(3)4)11-12(5,9)10/h6-8H,1-5H3
InChIKeyWSNZAOSGKPVGRX-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.64
Rot. Bonds4

About 2,4-dimethylpentan-3-yl methanesulfonate

2,4-dimethylpentan-3-yl methanesulfonate (PubChem CID 54447467) has the molecular formula C8H18O3S and a molecular weight of 194.30 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl methanesulfonate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl methanesulfonate
PubChem CID54447467
Molecular FormulaC8H18O3S
Molecular Weight194.30 g/mol
Exact Mass194.10
IUPAC Name2,4-dimethylpentan-3-yl methanesulfonate
SMILESCC(C)C(OS(C)(=O)=O)C(C)C
InChIInChI=1S/C8H18O3S/c1-6(2)8(7(3)4)11-12(5,9)10/h6-8H,1-5H3
InChIKeyWSNZAOSGKPVGRX-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-dimethylpentan-3-yl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl methanesulfonate?
The IUPAC name of 2,4-dimethylpentan-3-yl methanesulfonate (CID 54447467) is 2,4-dimethylpentan-3-yl methanesulfonate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl methanesulfonate?
The canonical SMILES for 2,4-dimethylpentan-3-yl methanesulfonate is CC(C)C(OS(C)(=O)=O)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl methanesulfonate?
The InChIKey is WSNZAOSGKPVGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3S/c1-6(2)8(7(3)4)11-12(5,9)10/h6-8H,1-5H3.
What are the key properties of 2,4-dimethylpentan-3-yl methanesulfonate?
2,4-dimethylpentan-3-yl methanesulfonate has a molecular weight of 194.30 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl methanesulfonate is sourced from PubChem (CID 54447467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).