1-(methylsulfonylmethyl)cyclobutane-1-carboxylic acid

C7H12O4S — CID 84664060

IUPAC1-(methylsulfonylmethyl)cyclobutane-1-carboxylic acid
SMILESCS(=O)(=O)CC1(C(=O)O)CCC1
InChIInChI=1S/C7H12O4S/c1-12(10,11)5-7(6(8)9)3-2-4-7/h2-5H2,1H3,(H,8,9)
InChIKeyWLKWHXHWEFZCJT-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.29
Rot. Bonds3

About 1-(methylsulfonylmethyl)cyclobutane-1-carboxylic acid

1-(methylsulfonylmethyl)cyclobutane-1-carboxylic acid (PubChem CID 84664060) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 1-(methylsulfonylmethyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methylsulfonylmethyl)cyclobutane-1-carboxylic acid
PubChem CID84664060
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name1-(methylsulfonylmethyl)cyclobutane-1-carboxylic acid
SMILESCS(=O)(=O)CC1(C(=O)O)CCC1
InChIInChI=1S/C7H12O4S/c1-12(10,11)5-7(6(8)9)3-2-4-7/h2-5H2,1H3,(H,8,9)
InChIKeyWLKWHXHWEFZCJT-UHFFFAOYSA-N
XLogP0.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfonylmethyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(methylsulfonylmethyl)cyclobutane-1-carboxylic acid (CID 84664060) is 1-(methylsulfonylmethyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(methylsulfonylmethyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(methylsulfonylmethyl)cyclobutane-1-carboxylic acid is CS(=O)(=O)CC1(C(=O)O)CCC1.
What is the InChIKey of 1-(methylsulfonylmethyl)cyclobutane-1-carboxylic acid?
The InChIKey is WLKWHXHWEFZCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-12(10,11)5-7(6(8)9)3-2-4-7/h2-5H2,1H3,(H,8,9).
What are the key properties of 1-(methylsulfonylmethyl)cyclobutane-1-carboxylic acid?
1-(methylsulfonylmethyl)cyclobutane-1-carboxylic acid has a molecular weight of 192.24 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfonylmethyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 84664060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).