methyl 5-methylsulfonylpyridine-3-carboxylate

C8H9NO4S — CID 23436925

IUPACmethyl 5-methylsulfonylpyridine-3-carboxylate
SMILESCOC(=O)c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C8H9NO4S/c1-13-8(10)6-3-7(5-9-4-6)14(2,11)12/h3-5H,1-2H3
InChIKeyKZKQGUVWZYKJBN-UHFFFAOYSA-N
MW215.23 g/mol
LogP0.27
Rot. Bonds2

About methyl 5-methylsulfonylpyridine-3-carboxylate

methyl 5-methylsulfonylpyridine-3-carboxylate (PubChem CID 23436925) has the molecular formula C8H9NO4S and a molecular weight of 215.23 g/mol. Its IUPAC name is methyl 5-methylsulfonylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylsulfonylpyridine-3-carboxylate
PubChem CID23436925
Molecular FormulaC8H9NO4S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Namemethyl 5-methylsulfonylpyridine-3-carboxylate
SMILESCOC(=O)c1cncc(S(C)(=O)=O)c1
InChIInChI=1S/C8H9NO4S/c1-13-8(10)6-3-7(5-9-4-6)14(2,11)12/h3-5H,1-2H3
InChIKeyKZKQGUVWZYKJBN-UHFFFAOYSA-N
XLogP0.27
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
methyl 3-methylsulfonylbenzoate
CID 6432252
methyl 5-(2-hydroxypropan-2-yl)pyridine-3-carboxylate
CID 66684512
methyl 5-ethylpyridine-3-carboxylate
CID 5323747
methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]pyridine-3-carboxylate
CID 135258489
methyl 5-methylsulfinylpyridine-3-carboxylate
CID 142057010
methyl 5-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridine-3-carboxylate
CID 124637785
methyl 3-amino-5-methylsulfonylpyridine-2-carboxylate
CID 163377018
methyl 5-[(2-fluorophenyl)methyl-methylsulfamoyl]pyridine-3-carboxylate
CID 99801225
methyl 5-(2-hydroxyethyl)pyridine-3-carboxylate
CID 55266237
methyl 5-propa-1,2-dienylpyridine-3-carboxylate
CID 134856022
methyl 3-[[2-(methylamino)acetyl]amino]-5-methylsulfonylbenzoate
CID 119814777

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfonylpyridine-3-carboxylate?
The IUPAC name of methyl 5-methylsulfonylpyridine-3-carboxylate (CID 23436925) is methyl 5-methylsulfonylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-methylsulfonylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-methylsulfonylpyridine-3-carboxylate is COC(=O)c1cncc(S(C)(=O)=O)c1.
What is the InChIKey of methyl 5-methylsulfonylpyridine-3-carboxylate?
The InChIKey is KZKQGUVWZYKJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4S/c1-13-8(10)6-3-7(5-9-4-6)14(2,11)12/h3-5H,1-2H3.
What are the key properties of methyl 5-methylsulfonylpyridine-3-carboxylate?
methyl 5-methylsulfonylpyridine-3-carboxylate has a molecular weight of 215.23 g/mol, XLogP of 0.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfonylpyridine-3-carboxylate is sourced from PubChem (CID 23436925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).