[2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid

C10H18O4S — CID 87431506

IUPAC[2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid
SMILESCC1(C)C(CC=O)CCC1CS(=O)(=O)O
InChIInChI=1S/C10H18O4S/c1-10(2)8(5-6-11)3-4-9(10)7-15(12,13)14/h6,8-9H,3-5,7H2,1-2H3,(H,12,13,14)
InChIKeyZSJLXWSGPKIORH-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.52
Rot. Bonds4

About [2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid

[2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid (PubChem CID 87431506) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid
PubChem CID87431506
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name[2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid
SMILESCC1(C)C(CC=O)CCC1CS(=O)(=O)O
InChIInChI=1S/C10H18O4S/c1-10(2)8(5-6-11)3-4-9(10)7-15(12,13)14/h6,8-9H,3-5,7H2,1-2H3,(H,12,13,14)
InChIKeyZSJLXWSGPKIORH-UHFFFAOYSA-N
XLogP1.52
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid?
The IUPAC name of [2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid (CID 87431506) is [2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid.
What is the SMILES notation for [2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid?
The canonical SMILES for [2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid is CC1(C)C(CC=O)CCC1CS(=O)(=O)O.
What is the InChIKey of [2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid?
The InChIKey is ZSJLXWSGPKIORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-10(2)8(5-6-11)3-4-9(10)7-15(12,13)14/h6,8-9H,3-5,7H2,1-2H3,(H,12,13,14).
What are the key properties of [2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid?
[2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid has a molecular weight of 234.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-oxoethyl)cyclopentyl]methanesulfonic acid is sourced from PubChem (CID 87431506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).