1-(benzenesulfinyl)cyclobutane-1-carboxylic acid

C11H12O3S — CID 155822847

IUPAC1-(benzenesulfinyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)c2ccccc2)CCC1
InChIInChI=1S/C11H12O3S/c12-10(13)11(7-4-8-11)15(14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13)
InChIKeyYPCHIJNULTUWQB-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.80
Rot. Bonds3

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

1-(benzenesulfinyl)cyclobutane-1-carboxylic acid (PubChem CID 155822847) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(benzenesulfinyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfinyl)cyclobutane-1-carboxylic acid
PubChem CID155822847
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name1-(benzenesulfinyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)c2ccccc2)CCC1
InChIInChI=1S/C11H12O3S/c12-10(13)11(7-4-8-11)15(14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13)
InChIKeyYPCHIJNULTUWQB-UHFFFAOYSA-N
XLogP1.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(benzenesulfinyl)cyclobutane-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 1-(benzenesulfinyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(benzenesulfinyl)cyclobutane-1-carboxylic acid (CID 155822847) is 1-(benzenesulfinyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfinyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(benzenesulfinyl)cyclobutane-1-carboxylic acid is O=C(O)C1(S(=O)c2ccccc2)CCC1.
What is the InChIKey of 1-(benzenesulfinyl)cyclobutane-1-carboxylic acid?
The InChIKey is YPCHIJNULTUWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c12-10(13)11(7-4-8-11)15(14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13).
What are the key properties of 1-(benzenesulfinyl)cyclobutane-1-carboxylic acid?
1-(benzenesulfinyl)cyclobutane-1-carboxylic acid has a molecular weight of 224.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfinyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 155822847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).