3-propylsulfonylpropanoic acid

C6H12O4S — CID 24711440

IUPAC3-propylsulfonylpropanoic acid
SMILESCCCS(=O)(=O)CCC(=O)O
InChIInChI=1S/C6H12O4S/c1-2-4-11(9,10)5-3-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyMVRIMOMHOJBOKT-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.29
Rot. Bonds5

About 3-propylsulfonylpropanoic acid

3-propylsulfonylpropanoic acid (PubChem CID 24711440) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 3-propylsulfonylpropanoic acid.

Molecular Properties

Compound Name3-propylsulfonylpropanoic acid
PubChem CID24711440
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name3-propylsulfonylpropanoic acid
SMILESCCCS(=O)(=O)CCC(=O)O
InChIInChI=1S/C6H12O4S/c1-2-4-11(9,10)5-3-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyMVRIMOMHOJBOKT-UHFFFAOYSA-N
XLogP0.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-propylsulfonylpropanoic 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 3-propylsulfonylpropanoic acid?
The IUPAC name of 3-propylsulfonylpropanoic acid (CID 24711440) is 3-propylsulfonylpropanoic acid.
What is the SMILES notation for 3-propylsulfonylpropanoic acid?
The canonical SMILES for 3-propylsulfonylpropanoic acid is CCCS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-propylsulfonylpropanoic acid?
The InChIKey is MVRIMOMHOJBOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-2-4-11(9,10)5-3-6(7)8/h2-5H2,1H3,(H,7,8).
What are the key properties of 3-propylsulfonylpropanoic acid?
3-propylsulfonylpropanoic acid has a molecular weight of 180.22 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfonylpropanoic acid is sourced from PubChem (CID 24711440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).