2,2,4-trimethylpentyl methanesulfonate

C9H20O3S — CID 88869171

IUPAC2,2,4-trimethylpentyl methanesulfonate
SMILESCC(C)CC(C)(C)COS(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-8(2)6-9(3,4)7-12-13(5,10)11/h8H,6-7H2,1-5H3
InChIKeyHUQXLKCCKILFGE-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.03
Rot. Bonds5

About 2,2,4-trimethylpentyl methanesulfonate

2,2,4-trimethylpentyl methanesulfonate (PubChem CID 88869171) has the molecular formula C9H20O3S and a molecular weight of 208.32 g/mol. Its IUPAC name is 2,2,4-trimethylpentyl methanesulfonate.

Molecular Properties

Compound Name2,2,4-trimethylpentyl methanesulfonate
PubChem CID88869171
Molecular FormulaC9H20O3S
Molecular Weight208.32 g/mol
Exact Mass208.11
IUPAC Name2,2,4-trimethylpentyl methanesulfonate
SMILESCC(C)CC(C)(C)COS(C)(=O)=O
InChIInChI=1S/C9H20O3S/c1-8(2)6-9(3,4)7-12-13(5,10)11/h8H,6-7H2,1-5H3
InChIKeyHUQXLKCCKILFGE-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylpentyl methanesulfonate?
The IUPAC name of 2,2,4-trimethylpentyl methanesulfonate (CID 88869171) is 2,2,4-trimethylpentyl methanesulfonate.
What is the SMILES notation for 2,2,4-trimethylpentyl methanesulfonate?
The canonical SMILES for 2,2,4-trimethylpentyl methanesulfonate is CC(C)CC(C)(C)COS(C)(=O)=O.
What is the InChIKey of 2,2,4-trimethylpentyl methanesulfonate?
The InChIKey is HUQXLKCCKILFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3S/c1-8(2)6-9(3,4)7-12-13(5,10)11/h8H,6-7H2,1-5H3.
What are the key properties of 2,2,4-trimethylpentyl methanesulfonate?
2,2,4-trimethylpentyl methanesulfonate has a molecular weight of 208.32 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylpentyl methanesulfonate is sourced from PubChem (CID 88869171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).