methyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate

C9H10ClNO4S — CID 122423435

IUPACmethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate
SMILESCCS(=O)(=O)c1ccc(Cl)nc1C(=O)OC
InChIInChI=1S/C9H10ClNO4S/c1-3-16(13,14)6-4-5-7(10)11-8(6)9(12)15-2/h4-5H,3H2,1-2H3
InChIKeyKLVTULUQUFVGMV-UHFFFAOYSA-N
MW263.70 g/mol
LogP1.32
Rot. Bonds3

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

methyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate (PubChem CID 122423435) has the molecular formula C9H10ClNO4S and a molecular weight of 263.70 g/mol. Its IUPAC name is methyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate
PubChem CID122423435
Molecular FormulaC9H10ClNO4S
Molecular Weight263.70 g/mol
Exact Mass263.00
IUPAC Namemethyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate
SMILESCCS(=O)(=O)c1ccc(Cl)nc1C(=O)OC
InChIInChI=1S/C9H10ClNO4S/c1-3-16(13,14)6-4-5-7(10)11-8(6)9(12)15-2/h4-5H,3H2,1-2H3
InChIKeyKLVTULUQUFVGMV-UHFFFAOYSA-N
XLogP1.32
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 51.32
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 methyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate?
The IUPAC name of methyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate (CID 122423435) is methyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate is CCS(=O)(=O)c1ccc(Cl)nc1C(=O)OC.
What is the InChIKey of methyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate?
The InChIKey is KLVTULUQUFVGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4S/c1-3-16(13,14)6-4-5-7(10)11-8(6)9(12)15-2/h4-5H,3H2,1-2H3.
What are the key properties of methyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate?
methyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate has a molecular weight of 263.70 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-3-ethylsulfonylpyridine-2-carboxylate is sourced from PubChem (CID 122423435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).