1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylic acid

C12H14O4S — CID 846187

IUPAC1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C2(C(=O)O)CC2)cc1C
InChIInChI=1S/C12H14O4S/c1-8-3-4-10(7-9(8)2)17(15,16)12(5-6-12)11(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyBBUHEORSHLSIJA-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.69
Rot. Bonds3

About 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylic acid

1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylic acid (PubChem CID 846187) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylic acid
PubChem CID846187
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C2(C(=O)O)CC2)cc1C
InChIInChI=1S/C12H14O4S/c1-8-3-4-10(7-9(8)2)17(15,16)12(5-6-12)11(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyBBUHEORSHLSIJA-UHFFFAOYSA-N
XLogP1.69
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dimethylphenyl)sulfonylcyclopropane-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-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylic acid (CID 846187) is 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylic acid is Cc1ccc(S(=O)(=O)C2(C(=O)O)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylic acid?
The InChIKey is BBUHEORSHLSIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-8-3-4-10(7-9(8)2)17(15,16)12(5-6-12)11(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylic acid?
1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylic acid has a molecular weight of 254.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 846187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).