[1-(methoxymethyl)-2,2,3-trimethylcyclopentyl]methanesulfonic acid

C11H22O4S — CID 88867307

IUPAC[1-(methoxymethyl)-2,2,3-trimethylcyclopentyl]methanesulfonic acid
SMILESCOCC1(CS(=O)(=O)O)CCC(C)C1(C)C
InChIInChI=1S/C11H22O4S/c1-9-5-6-11(7-15-4,10(9,2)3)8-16(12,13)14/h9H,5-8H2,1-4H3,(H,12,13,14)
InChIKeyQLPXPQVRPTXWGC-UHFFFAOYSA-N
MW250.36 g/mol
LogP1.96
Rot. Bonds4

About [1-(methoxymethyl)-2,2,3-trimethylcyclopentyl]methanesulfonic acid

[1-(methoxymethyl)-2,2,3-trimethylcyclopentyl]methanesulfonic acid (PubChem CID 88867307) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is [1-(methoxymethyl)-2,2,3-trimethylcyclopentyl]methanesulfonic acid.

Molecular Properties

Compound Name[1-(methoxymethyl)-2,2,3-trimethylcyclopentyl]methanesulfonic acid
PubChem CID88867307
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name[1-(methoxymethyl)-2,2,3-trimethylcyclopentyl]methanesulfonic acid
SMILESCOCC1(CS(=O)(=O)O)CCC(C)C1(C)C
InChIInChI=1S/C11H22O4S/c1-9-5-6-11(7-15-4,10(9,2)3)8-16(12,13)14/h9H,5-8H2,1-4H3,(H,12,13,14)
InChIKeyQLPXPQVRPTXWGC-UHFFFAOYSA-N
XLogP1.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(methoxymethyl)-2,2,3-trimethylcyclopentyl]methanesulfonic acid?
The IUPAC name of [1-(methoxymethyl)-2,2,3-trimethylcyclopentyl]methanesulfonic acid (CID 88867307) is [1-(methoxymethyl)-2,2,3-trimethylcyclopentyl]methanesulfonic acid.
What is the SMILES notation for [1-(methoxymethyl)-2,2,3-trimethylcyclopentyl]methanesulfonic acid?
The canonical SMILES for [1-(methoxymethyl)-2,2,3-trimethylcyclopentyl]methanesulfonic acid is COCC1(CS(=O)(=O)O)CCC(C)C1(C)C.
What is the InChIKey of [1-(methoxymethyl)-2,2,3-trimethylcyclopentyl]methanesulfonic acid?
The InChIKey is QLPXPQVRPTXWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-9-5-6-11(7-15-4,10(9,2)3)8-16(12,13)14/h9H,5-8H2,1-4H3,(H,12,13,14).
What are the key properties of [1-(methoxymethyl)-2,2,3-trimethylcyclopentyl]methanesulfonic acid?
[1-(methoxymethyl)-2,2,3-trimethylcyclopentyl]methanesulfonic acid has a molecular weight of 250.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methoxymethyl)-2,2,3-trimethylcyclopentyl]methanesulfonic acid is sourced from PubChem (CID 88867307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).