sodium 6-chloro-3-ethylsulfonylpyridine-2-carboxylate

C8H7ClNNaO4S — CID 129069213

IUPACsodium 6-chloro-3-ethylsulfonylpyridine-2-carboxylate
SMILESCCS(=O)(=O)c1ccc(Cl)nc1C(=O)[O-].[Na+]
InChIInChI=1S/C8H8ClNO4S.Na/c1-2-15(13,14)5-3-4-6(9)10-7(5)8(11)12;/h3-4H,2H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyXTTHMEHJNFMMMU-UHFFFAOYSA-M
MW271.66 g/mol
LogP-3.10
Rot. Bonds3

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

sodium 6-chloro-3-ethylsulfonylpyridine-2-carboxylate (PubChem CID 129069213) has the molecular formula C8H7ClNNaO4S and a molecular weight of 271.66 g/mol. Its IUPAC name is sodium 6-chloro-3-ethylsulfonylpyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-chloro-3-ethylsulfonylpyridine-2-carboxylate
PubChem CID129069213
Molecular FormulaC8H7ClNNaO4S
Molecular Weight271.66 g/mol
Exact Mass270.97
IUPAC Namesodium 6-chloro-3-ethylsulfonylpyridine-2-carboxylate
SMILESCCS(=O)(=O)c1ccc(Cl)nc1C(=O)[O-].[Na+]
InChIInChI=1S/C8H8ClNO4S.Na/c1-2-15(13,14)5-3-4-6(9)10-7(5)8(11)12;/h3-4H,2H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyXTTHMEHJNFMMMU-UHFFFAOYSA-M
XLogP-3.10
TPSA87.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 5-3.10
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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Frequently Asked Questions

What is the IUPAC name of sodium 6-chloro-3-ethylsulfonylpyridine-2-carboxylate?
The IUPAC name of sodium 6-chloro-3-ethylsulfonylpyridine-2-carboxylate (CID 129069213) is sodium 6-chloro-3-ethylsulfonylpyridine-2-carboxylate.
What is the SMILES notation for sodium 6-chloro-3-ethylsulfonylpyridine-2-carboxylate?
The canonical SMILES for sodium 6-chloro-3-ethylsulfonylpyridine-2-carboxylate is CCS(=O)(=O)c1ccc(Cl)nc1C(=O)[O-].[Na+].
What is the InChIKey of sodium 6-chloro-3-ethylsulfonylpyridine-2-carboxylate?
The InChIKey is XTTHMEHJNFMMMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8ClNO4S.Na/c1-2-15(13,14)5-3-4-6(9)10-7(5)8(11)12;/h3-4H,2H2,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 6-chloro-3-ethylsulfonylpyridine-2-carboxylate?
sodium 6-chloro-3-ethylsulfonylpyridine-2-carboxylate has a molecular weight of 271.66 g/mol, XLogP of -3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-chloro-3-ethylsulfonylpyridine-2-carboxylate is sourced from PubChem (CID 129069213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).