2-(4-cyanophenyl)sulfonylacetic acid

C9H7NO4S — CID 23047870

IUPAC2-(4-cyanophenyl)sulfonylacetic acid
SMILESN#Cc1ccc(S(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C9H7NO4S/c10-5-7-1-3-8(4-2-7)15(13,14)6-9(11)12/h1-4H,6H2,(H,11,12)
InChIKeyWKZDRONWYRXOMO-UHFFFAOYSA-N
MW225.22 g/mol
LogP0.42
Rot. Bonds3

About 2-(4-cyanophenyl)sulfonylacetic acid

2-(4-cyanophenyl)sulfonylacetic acid (PubChem CID 23047870) has the molecular formula C9H7NO4S and a molecular weight of 225.22 g/mol. Its IUPAC name is 2-(4-cyanophenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(4-cyanophenyl)sulfonylacetic acid
PubChem CID23047870
Molecular FormulaC9H7NO4S
Molecular Weight225.22 g/mol
Exact Mass225.01
IUPAC Name2-(4-cyanophenyl)sulfonylacetic acid
SMILESN#Cc1ccc(S(=O)(=O)CC(=O)O)cc1
InChIInChI=1S/C9H7NO4S/c10-5-7-1-3-8(4-2-7)15(13,14)6-9(11)12/h1-4H,6H2,(H,11,12)
InChIKeyWKZDRONWYRXOMO-UHFFFAOYSA-N
XLogP0.42
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)sulfonylacetic acid?
The IUPAC name of 2-(4-cyanophenyl)sulfonylacetic acid (CID 23047870) is 2-(4-cyanophenyl)sulfonylacetic acid.
What is the SMILES notation for 2-(4-cyanophenyl)sulfonylacetic acid?
The canonical SMILES for 2-(4-cyanophenyl)sulfonylacetic acid is N#Cc1ccc(S(=O)(=O)CC(=O)O)cc1.
What is the InChIKey of 2-(4-cyanophenyl)sulfonylacetic acid?
The InChIKey is WKZDRONWYRXOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4S/c10-5-7-1-3-8(4-2-7)15(13,14)6-9(11)12/h1-4H,6H2,(H,11,12).
What are the key properties of 2-(4-cyanophenyl)sulfonylacetic acid?
2-(4-cyanophenyl)sulfonylacetic acid has a molecular weight of 225.22 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)sulfonylacetic acid is sourced from PubChem (CID 23047870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).