2-(4-chlorophenyl)sulfonylacetonitrile

C8H6ClNO2S — CID 735829

IUPAC2-(4-chlorophenyl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H6ClNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
InChIKeyHAQGVGPNKGGSMK-UHFFFAOYSA-N
MW215.66 g/mol
LogP1.64
Rot. Bonds2

About 2-(4-chlorophenyl)sulfonylacetonitrile

2-(4-chlorophenyl)sulfonylacetonitrile (PubChem CID 735829) has the molecular formula C8H6ClNO2S and a molecular weight of 215.66 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonylacetonitrile
PubChem CID735829
Molecular FormulaC8H6ClNO2S
Molecular Weight215.66 g/mol
Exact Mass214.98
IUPAC Name2-(4-chlorophenyl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H6ClNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
InChIKeyHAQGVGPNKGGSMK-UHFFFAOYSA-N
XLogP1.64
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.66
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonylacetonitrile?
The IUPAC name of 2-(4-chlorophenyl)sulfonylacetonitrile (CID 735829) is 2-(4-chlorophenyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonylacetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)sulfonylacetonitrile is N#CCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfonylacetonitrile?
The InChIKey is HAQGVGPNKGGSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2.
What are the key properties of 2-(4-chlorophenyl)sulfonylacetonitrile?
2-(4-chlorophenyl)sulfonylacetonitrile has a molecular weight of 215.66 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonylacetonitrile is sourced from PubChem (CID 735829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).