3-methylsulfonylcyclobutane-1-carboxylic acid

C6H10O4S — CID 105437467

IUPAC3-methylsulfonylcyclobutane-1-carboxylic acid
SMILESCS(=O)(=O)C1CC(C(=O)O)C1
InChIInChI=1S/C6H10O4S/c1-11(9,10)5-2-4(3-5)6(7)8/h4-5H,2-3H2,1H3,(H,7,8)
InChIKeyZHERVKOZBRHYAS-UHFFFAOYSA-N
MW178.21 g/mol
LogP-0.11
Rot. Bonds2

About 3-methylsulfonylcyclobutane-1-carboxylic acid

3-methylsulfonylcyclobutane-1-carboxylic acid (PubChem CID 105437467) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 3-methylsulfonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfonylcyclobutane-1-carboxylic acid
PubChem CID105437467
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name3-methylsulfonylcyclobutane-1-carboxylic acid
SMILESCS(=O)(=O)C1CC(C(=O)O)C1
InChIInChI=1S/C6H10O4S/c1-11(9,10)5-2-4(3-5)6(7)8/h4-5H,2-3H2,1H3,(H,7,8)
InChIKeyZHERVKOZBRHYAS-UHFFFAOYSA-N
XLogP-0.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-methylsulfonylcyclobutane-1-carboxylic acid (CID 105437467) is 3-methylsulfonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-methylsulfonylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-methylsulfonylcyclobutane-1-carboxylic acid is CS(=O)(=O)C1CC(C(=O)O)C1.
What is the InChIKey of 3-methylsulfonylcyclobutane-1-carboxylic acid?
The InChIKey is ZHERVKOZBRHYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-11(9,10)5-2-4(3-5)6(7)8/h4-5H,2-3H2,1H3,(H,7,8).
What are the key properties of 3-methylsulfonylcyclobutane-1-carboxylic acid?
3-methylsulfonylcyclobutane-1-carboxylic acid has a molecular weight of 178.21 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 105437467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).