2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid

C13H12N2O6S — CID 158050315

IUPAC2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid
SMILESO=[N+]([O-])c1ccc(Oc2ccc(CCS(=O)(=O)O)cn2)cc1
InChIInChI=1S/C13H12N2O6S/c16-15(17)11-2-4-12(5-3-11)21-13-6-1-10(9-14-13)7-8-22(18,19)20/h1-6,9H,7-8H2,(H,18,19,20)
InChIKeyYDKQXGKPIDNZOM-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.21
Rot. Bonds6

About 2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid

2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid (PubChem CID 158050315) has the molecular formula C13H12N2O6S and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid
PubChem CID158050315
Molecular FormulaC13H12N2O6S
Molecular Weight324.31 g/mol
Exact Mass324.04
IUPAC Name2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid
SMILESO=[N+]([O-])c1ccc(Oc2ccc(CCS(=O)(=O)O)cn2)cc1
InChIInChI=1S/C13H12N2O6S/c16-15(17)11-2-4-12(5-3-11)21-13-6-1-10(9-14-13)7-8-22(18,19)20/h1-6,9H,7-8H2,(H,18,19,20)
InChIKeyYDKQXGKPIDNZOM-UHFFFAOYSA-N
XLogP2.21
TPSA119.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[4-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]phenoxy]pyridine
CID 2798975
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid
CID 172701691
2-[4-(1-bromoethyl)phenoxy]-5-nitropyridine;2-(4-ethylphenoxy)-5-nitropyridine
CID 161213807
N-methyl-4-[(5-nitro-2-pyridinyl)oxy]aniline
CID 61027206
(1R)-1-[5-(4-nitrophenoxy)-2-pyridinyl]ethanol
CID 83125211
2-ethyl-5-(4-nitrophenoxy)pyrazine
CID 166924609
2-[4-[(5-nitro-2-pyridinyl)oxy]phenoxy]-5-(trifluoromethyl)pyridine
CID 2741453
N-methyl-1-[6-(3-nitrophenoxy)-3-pyridinyl]methanamine
CID 80633675
tert-butyl-dimethyl-[3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propoxy]silane;3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-1-ol
CID 160637789
2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine
CID 132567219

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid?
The IUPAC name of 2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid (CID 158050315) is 2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid.
What is the SMILES notation for 2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid?
The canonical SMILES for 2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid is O=[N+]([O-])c1ccc(Oc2ccc(CCS(=O)(=O)O)cn2)cc1.
What is the InChIKey of 2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid?
The InChIKey is YDKQXGKPIDNZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6S/c16-15(17)11-2-4-12(5-3-11)21-13-6-1-10(9-14-13)7-8-22(18,19)20/h1-6,9H,7-8H2,(H,18,19,20).
What are the key properties of 2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid?
2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid has a molecular weight of 324.31 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-nitrophenoxy)-3-pyridinyl]ethanesulfonic acid is sourced from PubChem (CID 158050315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).