3-chloro-2-ethenylsulfonylpyridine-4-carbonitrile

C8H5ClN2O2S — CID 107061132

IUPAC3-chloro-2-ethenylsulfonylpyridine-4-carbonitrile
SMILESC=CS(=O)(=O)c1nccc(C#N)c1Cl
InChIInChI=1S/C8H5ClN2O2S/c1-2-14(12,13)8-7(9)6(5-10)3-4-11-8/h2-4H,1H2
InChIKeyQRLBMWNQKKJPOR-UHFFFAOYSA-N
MW228.66 g/mol
LogP1.52
Rot. Bonds2

About 3-chloro-2-ethenylsulfonylpyridine-4-carbonitrile

3-chloro-2-ethenylsulfonylpyridine-4-carbonitrile (PubChem CID 107061132) has the molecular formula C8H5ClN2O2S and a molecular weight of 228.66 g/mol. Its IUPAC name is 3-chloro-2-ethenylsulfonylpyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-2-ethenylsulfonylpyridine-4-carbonitrile
PubChem CID107061132
Molecular FormulaC8H5ClN2O2S
Molecular Weight228.66 g/mol
Exact Mass227.98
IUPAC Name3-chloro-2-ethenylsulfonylpyridine-4-carbonitrile
SMILESC=CS(=O)(=O)c1nccc(C#N)c1Cl
InChIInChI=1S/C8H5ClN2O2S/c1-2-14(12,13)8-7(9)6(5-10)3-4-11-8/h2-4H,1H2
InChIKeyQRLBMWNQKKJPOR-UHFFFAOYSA-N
XLogP1.52
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.66
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-ethenylsulfonylpyridine-4-carbonitrile?
The IUPAC name of 3-chloro-2-ethenylsulfonylpyridine-4-carbonitrile (CID 107061132) is 3-chloro-2-ethenylsulfonylpyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-2-ethenylsulfonylpyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-2-ethenylsulfonylpyridine-4-carbonitrile is C=CS(=O)(=O)c1nccc(C#N)c1Cl.
What is the InChIKey of 3-chloro-2-ethenylsulfonylpyridine-4-carbonitrile?
The InChIKey is QRLBMWNQKKJPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2S/c1-2-14(12,13)8-7(9)6(5-10)3-4-11-8/h2-4H,1H2.
What are the key properties of 3-chloro-2-ethenylsulfonylpyridine-4-carbonitrile?
3-chloro-2-ethenylsulfonylpyridine-4-carbonitrile has a molecular weight of 228.66 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethenylsulfonylpyridine-4-carbonitrile is sourced from PubChem (CID 107061132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).