3-(3,4-dimethylphenyl)sulfonylpropanoic acid

C11H14O4S — CID 776555

IUPAC3-(3,4-dimethylphenyl)sulfonylpropanoic acid
SMILESCc1ccc(S(=O)(=O)CCC(=O)O)cc1C
InChIInChI=1S/C11H14O4S/c1-8-3-4-10(7-9(8)2)16(14,15)6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyBQBZVJSVOQMDRC-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.55
Rot. Bonds4

About 3-(3,4-dimethylphenyl)sulfonylpropanoic acid

3-(3,4-dimethylphenyl)sulfonylpropanoic acid (PubChem CID 776555) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfonylpropanoic acid
PubChem CID776555
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-(3,4-dimethylphenyl)sulfonylpropanoic acid
SMILESCc1ccc(S(=O)(=O)CCC(=O)O)cc1C
InChIInChI=1S/C11H14O4S/c1-8-3-4-10(7-9(8)2)16(14,15)6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyBQBZVJSVOQMDRC-UHFFFAOYSA-N
XLogP1.55
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfonylpropanoic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfonylpropanoic acid (CID 776555) is 3-(3,4-dimethylphenyl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfonylpropanoic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfonylpropanoic acid is Cc1ccc(S(=O)(=O)CCC(=O)O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfonylpropanoic acid?
The InChIKey is BQBZVJSVOQMDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-8-3-4-10(7-9(8)2)16(14,15)6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13).
What are the key properties of 3-(3,4-dimethylphenyl)sulfonylpropanoic acid?
3-(3,4-dimethylphenyl)sulfonylpropanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfonylpropanoic acid is sourced from PubChem (CID 776555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).