3-(2,5-dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonylpropanoic acid

C16H17NO5S — CID 501168

IUPAC3-(2,5-dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonylpropanoic acid
SMILESCc1ccc(C)c(C(CC(=O)O)S(=O)(=O)c2cccc[n+]2[O-])c1
InChIInChI=1S/C16H17NO5S/c1-11-6-7-12(2)13(9-11)14(10-16(18)19)23(21,22)15-5-3-4-8-17(15)20/h3-9,14H,10H2,1-2H3,(H,18,19)
InChIKeyDREPPDHTBMCVDP-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.93
Rot. Bonds5

About 3-(2,5-dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonylpropanoic acid

3-(2,5-dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonylpropanoic acid (PubChem CID 501168) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonylpropanoic acid
PubChem CID501168
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name3-(2,5-dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonylpropanoic acid
SMILESCc1ccc(C)c(C(CC(=O)O)S(=O)(=O)c2cccc[n+]2[O-])c1
InChIInChI=1S/C16H17NO5S/c1-11-6-7-12(2)13(9-11)14(10-16(18)19)23(21,22)15-5-3-4-8-17(15)20/h3-9,14H,10H2,1-2H3,(H,18,19)
InChIKeyDREPPDHTBMCVDP-UHFFFAOYSA-N
XLogP1.93
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonylpropanoic acid?
The IUPAC name of 3-(2,5-dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonylpropanoic acid (CID 501168) is 3-(2,5-dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonylpropanoic acid?
The canonical SMILES for 3-(2,5-dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonylpropanoic acid is Cc1ccc(C)c(C(CC(=O)O)S(=O)(=O)c2cccc[n+]2[O-])c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonylpropanoic acid?
The InChIKey is DREPPDHTBMCVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-11-6-7-12(2)13(9-11)14(10-16(18)19)23(21,22)15-5-3-4-8-17(15)20/h3-9,14H,10H2,1-2H3,(H,18,19).
What are the key properties of 3-(2,5-dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonylpropanoic acid?
3-(2,5-dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonylpropanoic acid has a molecular weight of 335.38 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonylpropanoic acid is sourced from PubChem (CID 501168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).