2-(2,2,2-trichloroethylsulfonyl)acetonitrile

C4H4Cl3NO2S — CID 141474457

IUPAC2-(2,2,2-trichloroethylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CC(Cl)(Cl)Cl
InChIInChI=1S/C4H4Cl3NO2S/c5-4(6,7)3-11(9,10)2-1-8/h2-3H2
InChIKeyDODPNTMABZPNTR-UHFFFAOYSA-N
MW236.51 g/mol
LogP1.29
Rot. Bonds2

About 2-(2,2,2-trichloroethylsulfonyl)acetonitrile

2-(2,2,2-trichloroethylsulfonyl)acetonitrile (PubChem CID 141474457) has the molecular formula C4H4Cl3NO2S and a molecular weight of 236.51 g/mol. Its IUPAC name is 2-(2,2,2-trichloroethylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(2,2,2-trichloroethylsulfonyl)acetonitrile
PubChem CID141474457
Molecular FormulaC4H4Cl3NO2S
Molecular Weight236.51 g/mol
Exact Mass234.90
IUPAC Name2-(2,2,2-trichloroethylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CC(Cl)(Cl)Cl
InChIInChI=1S/C4H4Cl3NO2S/c5-4(6,7)3-11(9,10)2-1-8/h2-3H2
InChIKeyDODPNTMABZPNTR-UHFFFAOYSA-N
XLogP1.29
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.51
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trichloroethylsulfonyl)acetonitrile?
The IUPAC name of 2-(2,2,2-trichloroethylsulfonyl)acetonitrile (CID 141474457) is 2-(2,2,2-trichloroethylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(2,2,2-trichloroethylsulfonyl)acetonitrile?
The canonical SMILES for 2-(2,2,2-trichloroethylsulfonyl)acetonitrile is N#CCS(=O)(=O)CC(Cl)(Cl)Cl.
What is the InChIKey of 2-(2,2,2-trichloroethylsulfonyl)acetonitrile?
The InChIKey is DODPNTMABZPNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl3NO2S/c5-4(6,7)3-11(9,10)2-1-8/h2-3H2.
What are the key properties of 2-(2,2,2-trichloroethylsulfonyl)acetonitrile?
2-(2,2,2-trichloroethylsulfonyl)acetonitrile has a molecular weight of 236.51 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trichloroethylsulfonyl)acetonitrile is sourced from PubChem (CID 141474457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).