(1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate

C14H13NO6S — CID 173083981

IUPAC(1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=CC(=O)N(C=O)C(C=O)C2)cc1
InChIInChI=1S/C14H13NO6S/c1-10-2-4-13(5-3-10)22(19,20)21-12-6-11(8-16)15(9-17)14(18)7-12/h2-5,7-9,11H,6H2,1H3
InChIKeySWHNMQCJYZSVSO-UHFFFAOYSA-N
MW323.33 g/mol
LogP0.54
Rot. Bonds5

About (1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate

(1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate (PubChem CID 173083981) has the molecular formula C14H13NO6S and a molecular weight of 323.33 g/mol. Its IUPAC name is (1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate
PubChem CID173083981
Molecular FormulaC14H13NO6S
Molecular Weight323.33 g/mol
Exact Mass323.05
IUPAC Name(1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=CC(=O)N(C=O)C(C=O)C2)cc1
InChIInChI=1S/C14H13NO6S/c1-10-2-4-13(5-3-10)22(19,20)21-12-6-11(8-16)15(9-17)14(18)7-12/h2-5,7-9,11H,6H2,1H3
InChIKeySWHNMQCJYZSVSO-UHFFFAOYSA-N
XLogP0.54
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenyl)sulfonyloxy-6-oxo-2,3-dihydropyridine-1,2-dicarboxylic acid
CID 91589145
cyclopenten-1-yl 4-methylbenzenesulfonate
CID 54481545
3-fluoroprop-2-enyl 4-methylbenzenesulfonate
CID 175032212
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
2-(oxiran-2-ylmethoxymethyl)oxirane;oxiran-2-ylmethyl 4-methylbenzenesulfonate
CID 159519507
[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(6-ethyl-1,3,8-trimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl) 4-methylbenzenesulfonate
CID 2786026
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(4-methylphenyl)sulfonyl sulfate
CID 23103740
[(2R)-5-formyl-1,4-dioxan-2-yl]methyl 4-methylbenzenesulfonate
CID 143754382

Frequently Asked Questions

What is the IUPAC name of (1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of (1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate (CID 173083981) is (1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2=CC(=O)N(C=O)C(C=O)C2)cc1.
What is the InChIKey of (1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate?
The InChIKey is SWHNMQCJYZSVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S/c1-10-2-4-13(5-3-10)22(19,20)21-12-6-11(8-16)15(9-17)14(18)7-12/h2-5,7-9,11H,6H2,1H3.
What are the key properties of (1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate?
(1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate has a molecular weight of 323.33 g/mol, XLogP of 0.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-diformyl-6-oxo-2,3-dihydropyridin-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 173083981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).