methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate

C9H11NO5S — CID 86661353

IUPACmethyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(COS(C)(=O)=O)c1
InChIInChI=1S/C9H11NO5S/c1-14-9(11)7-3-4-10-8(5-7)6-15-16(2,12)13/h3-5H,6H2,1-2H3
InChIKeyAHLBBBADZVYBET-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.34
Rot. Bonds4

About methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate

methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate (PubChem CID 86661353) has the molecular formula C9H11NO5S and a molecular weight of 245.26 g/mol. Its IUPAC name is methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
PubChem CID86661353
Molecular FormulaC9H11NO5S
Molecular Weight245.26 g/mol
Exact Mass245.04
IUPAC Namemethyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(COS(C)(=O)=O)c1
InChIInChI=1S/C9H11NO5S/c1-14-9(11)7-3-4-10-8(5-7)6-15-16(2,12)13/h3-5H,6H2,1-2H3
InChIKeyAHLBBBADZVYBET-UHFFFAOYSA-N
XLogP0.34
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-ethylpyridine-4-carboxylate
CID 144656237
methyl 2-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxylate
CID 66732080
(4-bromo-2-pyridinyl)methyl methanesulfonate
CID 130121695
CID 174141612
CID 174141612
methyl 3-methyl-4-(methylsulfonyloxymethyl)benzoate
CID 86591975
methyl 2-(pyrrolidin-1-ylmethyl)pyridine-4-carboxylate
CID 15123252
methyl 2-[(3,5-ditert-butylphenyl)methyl]pyridine-4-carboxylate
CID 66731958
methyl 2-[(3,5-dichloro-2-hydroxyphenyl)sulfonylmethyl]pyridine-4-carboxylate
CID 158479593
methane;5-methyl-1H-indazole;methyl 2-[(5-methylindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
CID 162115494
methane;methyl 2-(aminomethyl)pyridine-4-carboxylate;methyl 2-cyanopyridine-4-carboxylate;hydrofluoride
CID 157195099
methyl 2-(phosphanylamino)pyridine-4-carboxylate
CID 22084632
methyl 2-[(1R)-1,2-dihydroxyethyl]pyridine-4-carboxylate
CID 162911096

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate (CID 86661353) is methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate is COC(=O)c1ccnc(COS(C)(=O)=O)c1.
What is the InChIKey of methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?
The InChIKey is AHLBBBADZVYBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO5S/c1-14-9(11)7-3-4-10-8(5-7)6-15-16(2,12)13/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?
methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate has a molecular weight of 245.26 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate is sourced from PubChem (CID 86661353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).