2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetic acid

C10H11NO5S — CID 43140411

IUPAC2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetic acid
SMILESCCS(=O)(=O)Nc1ccc(C(=O)C(=O)O)cc1
InChIInChI=1S/C10H11NO5S/c1-2-17(15,16)11-8-5-3-7(4-6-8)9(12)10(13)14/h3-6,11H,2H2,1H3,(H,13,14)
InChIKeyRNSYYFPJTZVAFI-UHFFFAOYSA-N
MW257.27 g/mol
LogP0.72
Rot. Bonds5

About 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetic acid

2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetic acid (PubChem CID 43140411) has the molecular formula C10H11NO5S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetic acid
PubChem CID43140411
Molecular FormulaC10H11NO5S
Molecular Weight257.27 g/mol
Exact Mass257.04
IUPAC Name2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetic acid
SMILESCCS(=O)(=O)Nc1ccc(C(=O)C(=O)O)cc1
InChIInChI=1S/C10H11NO5S/c1-2-17(15,16)11-8-5-3-7(4-6-8)9(12)10(13)14/h3-6,11H,2H2,1H3,(H,13,14)
InChIKeyRNSYYFPJTZVAFI-UHFFFAOYSA-N
XLogP0.72
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetic acid (CID 43140411) is 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetic acid is CCS(=O)(=O)Nc1ccc(C(=O)C(=O)O)cc1.
What is the InChIKey of 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetic acid?
The InChIKey is RNSYYFPJTZVAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5S/c1-2-17(15,16)11-8-5-3-7(4-6-8)9(12)10(13)14/h3-6,11H,2H2,1H3,(H,13,14).
What are the key properties of 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetic acid?
2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetic acid has a molecular weight of 257.27 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethylsulfonylamino)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 43140411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).