ethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate

C10H13NO5S — CID 10988996

IUPACethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(COS(C)(=O)=O)nc1
InChIInChI=1S/C10H13NO5S/c1-3-15-10(12)8-4-5-9(11-6-8)7-16-17(2,13)14/h4-6H,3,7H2,1-2H3
InChIKeyZMVKDKLXTILUNJ-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.73
Rot. Bonds5

About ethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate

ethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate (PubChem CID 10988996) has the molecular formula C10H13NO5S and a molecular weight of 259.28 g/mol. Its IUPAC name is ethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate
PubChem CID10988996
Molecular FormulaC10H13NO5S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Nameethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(COS(C)(=O)=O)nc1
InChIInChI=1S/C10H13NO5S/c1-3-15-10(12)8-4-5-9(11-6-8)7-16-17(2,13)14/h4-6H,3,7H2,1-2H3
InChIKeyZMVKDKLXTILUNJ-UHFFFAOYSA-N
XLogP0.73
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.73
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

ethyl 6-(aminomethyl)pyridine-3-carboxylate;hydrochloride
CID 57360953
ethyl 6-[(carbamoylamino)methyl]pyridine-3-carboxylate
CID 178112074
ethyl 6-(2,2-diphenylethenoxymethyl)pyridine-3-carboxylate
CID 11371814
ethyl 6-(azidomethyl)pyridine-3-carboxylate
CID 118667100
ethyl 4-methylsulfonyloxybenzoate
CID 87275831
methyl 6-(acetyloxymethyl)pyridine-3-carboxylate
CID 10353032
[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]methyl methanesulfonate
CID 118905606
ethyl 6-butan-2-ylpyridine-3-carboxylate
CID 143474264
ethyl 6-[(2-ethoxy-2-oxoethyl)-ethylamino]pyridine-3-carboxylate
CID 62007392
ethyl 6-[ethyl(2-hydroxyethyl)amino]pyridine-3-carboxylate
CID 61145395
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
ethyl 6-[2-hydroxyethyl(propyl)amino]pyridine-3-carboxylate
CID 61425576

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate (CID 10988996) is ethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate is CCOC(=O)c1ccc(COS(C)(=O)=O)nc1.
What is the InChIKey of ethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate?
The InChIKey is ZMVKDKLXTILUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S/c1-3-15-10(12)8-4-5-9(11-6-8)7-16-17(2,13)14/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate?
ethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate has a molecular weight of 259.28 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(methylsulfonyloxymethyl)pyridine-3-carboxylate is sourced from PubChem (CID 10988996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).