2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid

C20H17NO10S2 — CID 3827486

IUPAC2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)cc(-c3ccc(OC)c(S(=O)(=O)O)c3)n2)cc1S(=O)(=O)O
InChIInChI=1S/C20H17NO10S2/c1-30-16-5-3-11(9-18(16)32(24,25)26)14-7-13(20(22)23)8-15(21-14)12-4-6-17(31-2)19(10-12)33(27,28)29/h3-10H,1-2H3,(H,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyQCNZCAYWVHETCQ-UHFFFAOYSA-N
MW495.49 g/mol
LogP2.62
Rot. Bonds7

About 2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid

2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid (PubChem CID 3827486) has the molecular formula C20H17NO10S2 and a molecular weight of 495.49 g/mol. Its IUPAC name is 2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid
PubChem CID3827486
Molecular FormulaC20H17NO10S2
Molecular Weight495.49 g/mol
Exact Mass495.03
IUPAC Name2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)cc(-c3ccc(OC)c(S(=O)(=O)O)c3)n2)cc1S(=O)(=O)O
InChIInChI=1S/C20H17NO10S2/c1-30-16-5-3-11(9-18(16)32(24,25)26)14-7-13(20(22)23)8-15(21-14)12-4-6-17(31-2)19(10-12)33(27,28)29/h3-10H,1-2H3,(H,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyQCNZCAYWVHETCQ-UHFFFAOYSA-N
XLogP2.62
TPSA177.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.49
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxy-3-sulfophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 51056306
4-methoxybenzene-1,3-disulfonic acid
CID 54483925
3-(4-methoxy-3-methylsulfonylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117478784
5-fluoro-2-methoxybenzenesulfonic acid;hydrochloride
CID 174820317
2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid
CID 3731444
2-(3-fluoro-4-methoxyphenyl)pyridine-4-carboxylic acid
CID 53223378
5-(hydroxymethyl)-2-methoxybenzenesulfonic acid
CID 87294269
2-[4-(4-methoxy-3-sulfophenyl)phenoxy]-5-(4-methylphenyl)benzene-1,3-disulfonic acid
CID 58214159
3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3521834
4-(6-amino-5-methoxy-2-pyridinyl)benzoic acid
CID 82556304
6-(3,4-dimethoxyphenyl)-4-methoxypyridine-2-carboxylic acid
CID 125488706
2-hydroxy-5-[(4-methoxy-3-sulfophenyl)diazenyl]benzoic acid
CID 136736042

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid?
The IUPAC name of 2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid (CID 3827486) is 2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid is COc1ccc(-c2cc(C(=O)O)cc(-c3ccc(OC)c(S(=O)(=O)O)c3)n2)cc1S(=O)(=O)O.
What is the InChIKey of 2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid?
The InChIKey is QCNZCAYWVHETCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO10S2/c1-30-16-5-3-11(9-18(16)32(24,25)26)14-7-13(20(22)23)8-15(21-14)12-4-6-17(31-2)19(10-12)33(27,28)29/h3-10H,1-2H3,(H,22,23)(H,24,25,26)(H,27,28,29).
What are the key properties of 2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid?
2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid has a molecular weight of 495.49 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-methoxy-3-sulfophenyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 3827486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).