2-(2,5-dichlorophenyl)sulfonylacetonitrile

C8H5Cl2NO2S — CID 2062253

IUPAC2-(2,5-dichlorophenyl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C8H5Cl2NO2S/c9-6-1-2-7(10)8(5-6)14(12,13)4-3-11/h1-2,5H,4H2
InChIKeyIRJNWLRPOROPQA-UHFFFAOYSA-N
MW250.11 g/mol
LogP2.29
Rot. Bonds2

About 2-(2,5-dichlorophenyl)sulfonylacetonitrile

2-(2,5-dichlorophenyl)sulfonylacetonitrile (PubChem CID 2062253) has the molecular formula C8H5Cl2NO2S and a molecular weight of 250.11 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfonylacetonitrile
PubChem CID2062253
Molecular FormulaC8H5Cl2NO2S
Molecular Weight250.11 g/mol
Exact Mass248.94
IUPAC Name2-(2,5-dichlorophenyl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C8H5Cl2NO2S/c9-6-1-2-7(10)8(5-6)14(12,13)4-3-11/h1-2,5H,4H2
InChIKeyIRJNWLRPOROPQA-UHFFFAOYSA-N
XLogP2.29
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfonylacetonitrile?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfonylacetonitrile (CID 2062253) is 2-(2,5-dichlorophenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfonylacetonitrile is N#CCS(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfonylacetonitrile?
The InChIKey is IRJNWLRPOROPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO2S/c9-6-1-2-7(10)8(5-6)14(12,13)4-3-11/h1-2,5H,4H2.
What are the key properties of 2-(2,5-dichlorophenyl)sulfonylacetonitrile?
2-(2,5-dichlorophenyl)sulfonylacetonitrile has a molecular weight of 250.11 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfonylacetonitrile is sourced from PubChem (CID 2062253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).