3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid

C11H20O4S — CID 65401103

IUPAC3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid
SMILESCC1CCC(CCCS(C)(=O)=O)(C(=O)O)C1
InChIInChI=1S/C11H20O4S/c1-9-4-6-11(8-9,10(12)13)5-3-7-16(2,14)15/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyGXCKFNJEAMFKIX-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.70
Rot. Bonds5

About 3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid

3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid (PubChem CID 65401103) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid
PubChem CID65401103
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid
SMILESCC1CCC(CCCS(C)(=O)=O)(C(=O)O)C1
InChIInChI=1S/C11H20O4S/c1-9-4-6-11(8-9,10(12)13)5-3-7-16(2,14)15/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyGXCKFNJEAMFKIX-UHFFFAOYSA-N
XLogP1.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid (CID 65401103) is 3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid is CC1CCC(CCCS(C)(=O)=O)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid?
The InChIKey is GXCKFNJEAMFKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-9-4-6-11(8-9,10(12)13)5-3-7-16(2,14)15/h9H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid?
3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid has a molecular weight of 248.34 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylsulfonylpropyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 65401103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).