2-methyl-1-methylsulfonylcyclopentane-1-carboxylic acid

C8H14O4S — CID 79679618

IUPAC2-methyl-1-methylsulfonylcyclopentane-1-carboxylic acid
SMILESCC1CCCC1(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H14O4S/c1-6-4-3-5-8(6,7(9)10)13(2,11)12/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyXSWDTQXBZAZFET-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.67
Rot. Bonds2

About 2-methyl-1-methylsulfonylcyclopentane-1-carboxylic acid

2-methyl-1-methylsulfonylcyclopentane-1-carboxylic acid (PubChem CID 79679618) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-methyl-1-methylsulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-methylsulfonylcyclopentane-1-carboxylic acid
PubChem CID79679618
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-methyl-1-methylsulfonylcyclopentane-1-carboxylic acid
SMILESCC1CCCC1(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H14O4S/c1-6-4-3-5-8(6,7(9)10)13(2,11)12/h6H,3-5H2,1-2H3,(H,9,10)
InChIKeyXSWDTQXBZAZFET-UHFFFAOYSA-N
XLogP0.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylsulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-methyl-1-methylsulfonylcyclopentane-1-carboxylic acid (CID 79679618) is 2-methyl-1-methylsulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-1-methylsulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-methyl-1-methylsulfonylcyclopentane-1-carboxylic acid is CC1CCCC1(C(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-methyl-1-methylsulfonylcyclopentane-1-carboxylic acid?
The InChIKey is XSWDTQXBZAZFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-6-4-3-5-8(6,7(9)10)13(2,11)12/h6H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 2-methyl-1-methylsulfonylcyclopentane-1-carboxylic acid?
2-methyl-1-methylsulfonylcyclopentane-1-carboxylic acid has a molecular weight of 206.26 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylsulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 79679618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).