ethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate

C10H12ClNO4S — CID 162442589

IUPACethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate
SMILESCCOC(=O)c1nc(Cl)ccc1S(=O)(=O)CC
InChIInChI=1S/C10H12ClNO4S/c1-3-16-10(13)9-7(17(14,15)4-2)5-6-8(11)12-9/h5-6H,3-4H2,1-2H3
InChIKeyMOGKWTHXEQTZDH-UHFFFAOYSA-N
MW277.73 g/mol
LogP1.71
Rot. Bonds4

About ethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate

ethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate (PubChem CID 162442589) has the molecular formula C10H12ClNO4S and a molecular weight of 277.73 g/mol. Its IUPAC name is ethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate
PubChem CID162442589
Molecular FormulaC10H12ClNO4S
Molecular Weight277.73 g/mol
Exact Mass277.02
IUPAC Nameethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate
SMILESCCOC(=O)c1nc(Cl)ccc1S(=O)(=O)CC
InChIInChI=1S/C10H12ClNO4S/c1-3-16-10(13)9-7(17(14,15)4-2)5-6-8(11)12-9/h5-6H,3-4H2,1-2H3
InChIKeyMOGKWTHXEQTZDH-UHFFFAOYSA-N
XLogP1.71
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

CID 4885371
CID 4885371
CID 24979818
CID 24979818
CID 11063114
CID 11063114
CID 18353783
CID 18353783
CID 21836290
CID 21836290
CID 73994645
CID 73994645
CID 129069165
CID 129069165
CID 24979811
CID 24979811
CID 45278327
CID 45278327
CID 24817886
CID 24817886
CID 46311504
CID 46311504
CID 90248860
CID 90248860

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate (CID 162442589) is ethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate is CCOC(=O)c1nc(Cl)ccc1S(=O)(=O)CC.
What is the InChIKey of ethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate?
The InChIKey is MOGKWTHXEQTZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4S/c1-3-16-10(13)9-7(17(14,15)4-2)5-6-8(11)12-9/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate?
ethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate has a molecular weight of 277.73 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate is sourced from PubChem (CID 162442589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).