4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid

C14H13NO8S — CID 91589145

IUPAC4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2=CC(=O)N(C(=O)O)C(C(=O)O)C2)cc1
InChIInChI=1S/C14H13NO8S/c1-8-2-4-10(5-3-8)24(21,22)23-9-6-11(13(17)18)15(14(19)20)12(16)7-9/h2-5,7,11H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyKSWLUAQPZXJBMC-UHFFFAOYSA-N
MW355.32 g/mol
LogP0.95
Rot. Bonds4

About 4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid

4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid (PubChem CID 91589145) has the molecular formula C14H13NO8S and a molecular weight of 355.32 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid
PubChem CID91589145
Molecular FormulaC14H13NO8S
Molecular Weight355.32 g/mol
Exact Mass355.04
IUPAC Name4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2=CC(=O)N(C(=O)O)C(C(=O)O)C2)cc1
InChIInChI=1S/C14H13NO8S/c1-8-2-4-10(5-3-8)24(21,22)23-9-6-11(13(17)18)15(14(19)20)12(16)7-9/h2-5,7,11H,6H2,1H3,(H,17,18)(H,19,20)
InChIKeyKSWLUAQPZXJBMC-UHFFFAOYSA-N
XLogP0.95
TPSA138.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate
CID 173083981
(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
CID 57088138
(3S,5S)-1-(4-methylphenyl)sulfonyl-7-oxo-1,6-diazaspiro[2.4]heptane-5,6-dicarboxylic acid
CID 91087239
1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylic acid
CID 141176136
4-tert-butyl-3-(4-methylphenyl)sulfonyloxy-5-oxo-2H-pyrrole-1-carboxylic acid
CID 118875689
cyclopenten-1-yl 4-methylbenzenesulfonate
CID 54481545
6-(1-hydroxyethyl)-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57040305
6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 146346588
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
2,4-bis[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]cyclobutane-1,3-dicarboxylic acid
CID 11273992

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid?
The IUPAC name of 4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid (CID 91589145) is 4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid?
The canonical SMILES for 4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid is Cc1ccc(S(=O)(=O)OC2=CC(=O)N(C(=O)O)C(C(=O)O)C2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid?
The InChIKey is KSWLUAQPZXJBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO8S/c1-8-2-4-10(5-3-8)24(21,22)23-9-6-11(13(17)18)15(14(19)20)12(16)7-9/h2-5,7,11H,6H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid?
4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid has a molecular weight of 355.32 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid is sourced from PubChem (CID 91589145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).