methyl 3-pyridin-2-ylsulfonylbenzoate

C13H11NO4S — CID 66872637

IUPACmethyl 3-pyridin-2-ylsulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)c2ccccn2)c1
InChIInChI=1S/C13H11NO4S/c1-18-13(15)10-5-4-6-11(9-10)19(16,17)12-7-2-3-8-14-12/h2-9H,1H3
InChIKeyYBRYYMQIXFKTFA-UHFFFAOYSA-N
MW277.30 g/mol
LogP1.70
Rot. Bonds3

About methyl 3-pyridin-2-ylsulfonylbenzoate

methyl 3-pyridin-2-ylsulfonylbenzoate (PubChem CID 66872637) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is methyl 3-pyridin-2-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-pyridin-2-ylsulfonylbenzoate
PubChem CID66872637
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Namemethyl 3-pyridin-2-ylsulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)c2ccccn2)c1
InChIInChI=1S/C13H11NO4S/c1-18-13(15)10-5-4-6-11(9-10)19(16,17)12-7-2-3-8-14-12/h2-9H,1H3
InChIKeyYBRYYMQIXFKTFA-UHFFFAOYSA-N
XLogP1.70
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(1,3-thiazol-2-ylsulfonyl)benzoate
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methyl 3-methylsulfonylbenzoate
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sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
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3-methoxycarbonylbenzenesulfonic acid;tetraphenylphosphanium
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methyl 3-(methoxymethylsulfonyl)benzoate
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methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate
CID 66877242
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-(1-pyridin-2-ylethylamino)benzoate
CID 43139302
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
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CID 159558349
CID 159558349

Frequently Asked Questions

What is the IUPAC name of methyl 3-pyridin-2-ylsulfonylbenzoate?
The IUPAC name of methyl 3-pyridin-2-ylsulfonylbenzoate (CID 66872637) is methyl 3-pyridin-2-ylsulfonylbenzoate.
What is the SMILES notation for methyl 3-pyridin-2-ylsulfonylbenzoate?
The canonical SMILES for methyl 3-pyridin-2-ylsulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)c2ccccn2)c1.
What is the InChIKey of methyl 3-pyridin-2-ylsulfonylbenzoate?
The InChIKey is YBRYYMQIXFKTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-18-13(15)10-5-4-6-11(9-10)19(16,17)12-7-2-3-8-14-12/h2-9H,1H3.
What are the key properties of methyl 3-pyridin-2-ylsulfonylbenzoate?
methyl 3-pyridin-2-ylsulfonylbenzoate has a molecular weight of 277.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pyridin-2-ylsulfonylbenzoate is sourced from PubChem (CID 66872637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).