(6-chloro-5-cyano-2-pyridinyl) ethanesulfonate

C8H7ClN2O3S — CID 174986490

IUPAC(6-chloro-5-cyano-2-pyridinyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(C#N)c(Cl)n1
InChIInChI=1S/C8H7ClN2O3S/c1-2-15(12,13)14-7-4-3-6(5-10)8(9)11-7/h3-4H,2H2,1H3
InChIKeyBLLAOCIYGJILSG-UHFFFAOYSA-N
MW246.67 g/mol
LogP1.34
Rot. Bonds3

About (6-chloro-5-cyano-2-pyridinyl) ethanesulfonate

(6-chloro-5-cyano-2-pyridinyl) ethanesulfonate (PubChem CID 174986490) has the molecular formula C8H7ClN2O3S and a molecular weight of 246.67 g/mol. Its IUPAC name is (6-chloro-5-cyano-2-pyridinyl) ethanesulfonate.

Molecular Properties

Compound Name(6-chloro-5-cyano-2-pyridinyl) ethanesulfonate
PubChem CID174986490
Molecular FormulaC8H7ClN2O3S
Molecular Weight246.67 g/mol
Exact Mass245.99
IUPAC Name(6-chloro-5-cyano-2-pyridinyl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(C#N)c(Cl)n1
InChIInChI=1S/C8H7ClN2O3S/c1-2-15(12,13)14-7-4-3-6(5-10)8(9)11-7/h3-4H,2H2,1H3
InChIKeyBLLAOCIYGJILSG-UHFFFAOYSA-N
XLogP1.34
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (6-chloro-5-cyano-2-pyridinyl) ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-ethoxypyridine-3-carbonitrile
CID 14687435
(6-chloro-5-cyano-2-pyridinyl) propanoate
CID 175203357
2-chloro-6-(methylamino)pyridine-3-carbonitrile
CID 119017816
2-chloro-6-(2-ethylphenyl)pyridine-3-carbonitrile
CID 84703537
6-[amino(ethyl)amino]-2-chloropyridine-3-carbonitrile
CID 131970588
2,5-dichloro-6-ethylpyridine-3-carbonitrile
CID 14211647
2-chloro-6-[(4-methoxyphenyl)methylamino]pyridine-3-carbonitrile
CID 142587231
2-chloro-6-(2-cyano-3-oxobutyl)pyridine-3-carbonitrile
CID 139369544
4-chloro-2-(methylsulfonylmethyl)pyrimidine-5-carbonitrile
CID 130540979
4-chloro-2-(3-ethylsulfonylpropoxy)benzonitrile
CID 80708974
4-cyano-3-ethoxybenzenesulfonyl chloride
CID 55280879
2,6-dichloro-N-[[4-[(6-chloro-5-cyano-2-pyridinyl)oxy]-3,5-dimethylphenyl]carbamoyl]benzamide
CID 19072913

Frequently Asked Questions

What is the IUPAC name of (6-chloro-5-cyano-2-pyridinyl) ethanesulfonate?
The IUPAC name of (6-chloro-5-cyano-2-pyridinyl) ethanesulfonate (CID 174986490) is (6-chloro-5-cyano-2-pyridinyl) ethanesulfonate.
What is the SMILES notation for (6-chloro-5-cyano-2-pyridinyl) ethanesulfonate?
The canonical SMILES for (6-chloro-5-cyano-2-pyridinyl) ethanesulfonate is CCS(=O)(=O)Oc1ccc(C#N)c(Cl)n1.
What is the InChIKey of (6-chloro-5-cyano-2-pyridinyl) ethanesulfonate?
The InChIKey is BLLAOCIYGJILSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O3S/c1-2-15(12,13)14-7-4-3-6(5-10)8(9)11-7/h3-4H,2H2,1H3.
What are the key properties of (6-chloro-5-cyano-2-pyridinyl) ethanesulfonate?
(6-chloro-5-cyano-2-pyridinyl) ethanesulfonate has a molecular weight of 246.67 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-5-cyano-2-pyridinyl) ethanesulfonate is sourced from PubChem (CID 174986490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).