2,2,4-trimethylpentan-3-yl methanesulfonate

C9H20O3S — CID 89439344

IUPAC2,2,4-trimethylpentan-3-yl methanesulfonate
SMILESCC(C)C(OS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C9H20O3S/c1-7(2)8(9(3,4)5)12-13(6,10)11/h7-8H,1-6H3
InChIKeyXJTABBSOFJXECR-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.03
Rot. Bonds3

About 2,2,4-trimethylpentan-3-yl methanesulfonate

2,2,4-trimethylpentan-3-yl methanesulfonate (PubChem CID 89439344) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 2,2,4-trimethylpentan-3-yl methanesulfonate.

Molecular Properties

Compound Name2,2,4-trimethylpentan-3-yl methanesulfonate
PubChem CID89439344
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name2,2,4-trimethylpentan-3-yl methanesulfonate
SMILESCC(C)C(OS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C9H20O3S/c1-7(2)8(9(3,4)5)12-13(6,10)11/h7-8H,1-6H3
InChIKeyXJTABBSOFJXECR-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2,4-trimethylpentan-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

Related Compounds

3,3-Dimethylbutan-2-yl methanesulfonate
CID 149427
2,2,6,6-Tetramethylheptan-4-yl methanesulfonate
CID 10824607
4-Methylpentan-2-yl methanesulfinate
CID 134928848
5-Methylhexan-2-yl methanesulfonate
CID 19856529
(2,2,4-Trimethyl-3-methylsulfonyloxypentyl) methanesulfonate
CID 21270807
4,4-Dimethylpentan-2-yl methanesulfonate
CID 22272918
4,4-Dimethylpentyl methanesulfonate
CID 22760205
(2,4-Dimethyl-3-pentyl) methanesulfonate
CID 54447467
(2,4,4-Trimethyl-3-methylsulfonyloxypentyl) methanesulfonate
CID 87520912
2,2,4-Trimethylpentyl methanesulfonate
CID 88869171
2,2-Dimethylpentan-3-yl ethanesulfonate
CID 89439643
2,2,4,4-Tetramethylpentan-3-yl ethanesulfonate
CID 89439647

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylpentan-3-yl methanesulfonate?
The IUPAC name of 2,2,4-trimethylpentan-3-yl methanesulfonate (CID 89439344) is 2,2,4-trimethylpentan-3-yl methanesulfonate.
What is the SMILES notation for 2,2,4-trimethylpentan-3-yl methanesulfonate?
The canonical SMILES for 2,2,4-trimethylpentan-3-yl methanesulfonate is CC(C)C(OS(C)(=O)=O)C(C)(C)C.
What is the InChIKey of 2,2,4-trimethylpentan-3-yl methanesulfonate?
The InChIKey is XJTABBSOFJXECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-7(2)8(9(3,4)5)12-13(6,10)11/h7-8H,1-6H3.
What are the key properties of 2,2,4-trimethylpentan-3-yl methanesulfonate?
2,2,4-trimethylpentan-3-yl methanesulfonate has a molecular weight of 208.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylpentan-3-yl methanesulfonate is sourced from PubChem (CID 89439344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).