4-methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid

C10H16O4S — CID 139242562

IUPAC4-methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid
SMILESCS(=O)(=O)C12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C10H16O4S/c1-15(13,14)10-5-2-9(3-6-10,4-7-10)8(11)12/h2-7H2,1H3,(H,11,12)
InChIKeyVYSZXNKAIXQVBW-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.21
Rot. Bonds2

About 4-methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid

4-methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 139242562) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 4-methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID139242562
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name4-methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid
SMILESCS(=O)(=O)C12CCC(C(=O)O)(CC1)CC2
InChIInChI=1S/C10H16O4S/c1-15(13,14)10-5-2-9(3-6-10,4-7-10)8(11)12/h2-7H2,1H3,(H,11,12)
InChIKeyVYSZXNKAIXQVBW-UHFFFAOYSA-N
XLogP1.21
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid 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 4-methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid (CID 139242562) is 4-methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid is CS(=O)(=O)C12CCC(C(=O)O)(CC1)CC2.
What is the InChIKey of 4-methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is VYSZXNKAIXQVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-15(13,14)10-5-2-9(3-6-10,4-7-10)8(11)12/h2-7H2,1H3,(H,11,12).
What are the key properties of 4-methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid?
4-methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 232.30 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylbicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 139242562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).