2-(3,4-dichlorophenyl)sulfonylacetic acid

C8H6Cl2O4S — CID 12678152

IUPAC2-(3,4-dichlorophenyl)sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H6Cl2O4S/c9-6-2-1-5(3-7(6)10)15(13,14)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKeyAYYZOFYVXYOHBN-UHFFFAOYSA-N
MW269.11 g/mol
LogP1.85
Rot. Bonds3

About 2-(3,4-dichlorophenyl)sulfonylacetic acid

2-(3,4-dichlorophenyl)sulfonylacetic acid (PubChem CID 12678152) has the molecular formula C8H6Cl2O4S and a molecular weight of 269.11 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)sulfonylacetic acid
PubChem CID12678152
Molecular FormulaC8H6Cl2O4S
Molecular Weight269.11 g/mol
Exact Mass267.94
IUPAC Name2-(3,4-dichlorophenyl)sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H6Cl2O4S/c9-6-2-1-5(3-7(6)10)15(13,14)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKeyAYYZOFYVXYOHBN-UHFFFAOYSA-N
XLogP1.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)sulfonylacetic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)sulfonylacetic acid (CID 12678152) is 2-(3,4-dichlorophenyl)sulfonylacetic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)sulfonylacetic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)sulfonylacetic acid is O=C(O)CS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)sulfonylacetic acid?
The InChIKey is AYYZOFYVXYOHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O4S/c9-6-2-1-5(3-7(6)10)15(13,14)4-8(11)12/h1-3H,4H2,(H,11,12).
What are the key properties of 2-(3,4-dichlorophenyl)sulfonylacetic acid?
2-(3,4-dichlorophenyl)sulfonylacetic acid has a molecular weight of 269.11 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)sulfonylacetic acid is sourced from PubChem (CID 12678152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).