3-(3,4-dichlorophenyl)sulfonylpropanoic acid

C9H8Cl2O4S — CID 780811

IUPAC3-(3,4-dichlorophenyl)sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2O4S/c10-7-2-1-6(5-8(7)11)16(14,15)4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKeyXEPXUQVDJALYCH-UHFFFAOYSA-N
MW283.13 g/mol
LogP2.24
Rot. Bonds4

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

3-(3,4-dichlorophenyl)sulfonylpropanoic acid (PubChem CID 780811) has the molecular formula C9H8Cl2O4S and a molecular weight of 283.13 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)sulfonylpropanoic acid
PubChem CID780811
Molecular FormulaC9H8Cl2O4S
Molecular Weight283.13 g/mol
Exact Mass281.95
IUPAC Name3-(3,4-dichlorophenyl)sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2O4S/c10-7-2-1-6(5-8(7)11)16(14,15)4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKeyXEPXUQVDJALYCH-UHFFFAOYSA-N
XLogP2.24
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.13
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)sulfonylpropanoic acid?
The IUPAC name of 3-(3,4-dichlorophenyl)sulfonylpropanoic acid (CID 780811) is 3-(3,4-dichlorophenyl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(3,4-dichlorophenyl)sulfonylpropanoic acid?
The canonical SMILES for 3-(3,4-dichlorophenyl)sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)sulfonylpropanoic acid?
The InChIKey is XEPXUQVDJALYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2O4S/c10-7-2-1-6(5-8(7)11)16(14,15)4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13).
What are the key properties of 3-(3,4-dichlorophenyl)sulfonylpropanoic acid?
3-(3,4-dichlorophenyl)sulfonylpropanoic acid has a molecular weight of 283.13 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)sulfonylpropanoic acid is sourced from PubChem (CID 780811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).