methyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate

C14H13NO6S — CID 19360296

IUPACmethyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2c[nH]ccc2=O)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H13NO6S/c1-20-14(17)9-3-4-11(13(7-9)22(2,18)19)21-12-8-15-6-5-10(12)16/h3-8H,1-2H3,(H,15,16)
InChIKeyVUMAESFJFLEXOZ-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.36
Rot. Bonds4

About methyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate

methyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate (PubChem CID 19360296) has the molecular formula C14H13NO6S and a molecular weight of 323.33 g/mol. Its IUPAC name is methyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate.

Molecular Properties

Compound Namemethyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate
PubChem CID19360296
Molecular FormulaC14H13NO6S
Molecular Weight323.33 g/mol
Exact Mass323.05
IUPAC Namemethyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2c[nH]ccc2=O)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H13NO6S/c1-20-14(17)9-3-4-11(13(7-9)22(2,18)19)21-12-8-15-6-5-10(12)16/h3-8H,1-2H3,(H,15,16)
InChIKeyVUMAESFJFLEXOZ-UHFFFAOYSA-N
XLogP1.36
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide
CID 19360290
methyl 3-methylsulfonyl-4-(4-phenylmethoxyphenoxy)benzoate
CID 23359363
ethane;methyl 1H-pyrrole-3-carboxylate
CID 169144888
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
methyl 4-(2-methyl-1-oxidoquinolin-1-ium-6-yl)oxy-3-methylsulfonylbenzoate
CID 54160495
methyl 3-methylsulfonyl-4-prop-1-en-2-ylbenzoate
CID 11831969
4-methoxy-3-methylsulfonylbenzoyl iodide
CID 137414165
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
dimethyl 2-(1H-pyrrole-3-carbonylamino)benzene-1,4-dicarboxylate
CID 110691213
(2S)-3-[4-(4-methoxycarbonyl-2-methylsulfonylphenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 15285556
methyl 3-(methanesulfonamido)-4-methoxybenzoate
CID 5303011
methyl 3-fluorosulfonyl-4-propan-2-yloxybenzoate
CID 165461434

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate?
The IUPAC name of methyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate (CID 19360296) is methyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate.
What is the SMILES notation for methyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate?
The canonical SMILES for methyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate is COC(=O)c1ccc(Oc2c[nH]ccc2=O)c(S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate?
The InChIKey is VUMAESFJFLEXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6S/c1-20-14(17)9-3-4-11(13(7-9)22(2,18)19)21-12-8-15-6-5-10(12)16/h3-8H,1-2H3,(H,15,16).
What are the key properties of methyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate?
methyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate has a molecular weight of 323.33 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate is sourced from PubChem (CID 19360296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).