2-chloro-2-(3-chloro-2,3,3-trifluoropropyl)sulfonylacetonitrile

C5H4Cl2F3NO2S — CID 141474376

IUPAC2-chloro-2-(3-chloro-2,3,3-trifluoropropyl)sulfonylacetonitrile
SMILESN#CC(Cl)S(=O)(=O)CC(F)C(F)(F)Cl
InChIInChI=1S/C5H4Cl2F3NO2S/c6-4(1-11)14(12,13)2-3(8)5(7,9)10/h3-4H,2H2
InChIKeyUKRJUTYGWCRAPU-UHFFFAOYSA-N
MW270.06 g/mol
LogP1.66
Rot. Bonds4

About 2-chloro-2-(3-chloro-2,3,3-trifluoropropyl)sulfonylacetonitrile

2-chloro-2-(3-chloro-2,3,3-trifluoropropyl)sulfonylacetonitrile (PubChem CID 141474376) has the molecular formula C5H4Cl2F3NO2S and a molecular weight of 270.06 g/mol. Its IUPAC name is 2-chloro-2-(3-chloro-2,3,3-trifluoropropyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-chloro-2-(3-chloro-2,3,3-trifluoropropyl)sulfonylacetonitrile
PubChem CID141474376
Molecular FormulaC5H4Cl2F3NO2S
Molecular Weight270.06 g/mol
Exact Mass268.93
IUPAC Name2-chloro-2-(3-chloro-2,3,3-trifluoropropyl)sulfonylacetonitrile
SMILESN#CC(Cl)S(=O)(=O)CC(F)C(F)(F)Cl
InChIInChI=1S/C5H4Cl2F3NO2S/c6-4(1-11)14(12,13)2-3(8)5(7,9)10/h3-4H,2H2
InChIKeyUKRJUTYGWCRAPU-UHFFFAOYSA-N
XLogP1.66
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.06
LogP ≤ 51.66
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-chloro-2-(3-chloro-2,3,3-trifluoropropyl)sulfonylacetonitrile?
The IUPAC name of 2-chloro-2-(3-chloro-2,3,3-trifluoropropyl)sulfonylacetonitrile (CID 141474376) is 2-chloro-2-(3-chloro-2,3,3-trifluoropropyl)sulfonylacetonitrile.
What is the SMILES notation for 2-chloro-2-(3-chloro-2,3,3-trifluoropropyl)sulfonylacetonitrile?
The canonical SMILES for 2-chloro-2-(3-chloro-2,3,3-trifluoropropyl)sulfonylacetonitrile is N#CC(Cl)S(=O)(=O)CC(F)C(F)(F)Cl.
What is the InChIKey of 2-chloro-2-(3-chloro-2,3,3-trifluoropropyl)sulfonylacetonitrile?
The InChIKey is UKRJUTYGWCRAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl2F3NO2S/c6-4(1-11)14(12,13)2-3(8)5(7,9)10/h3-4H,2H2.
What are the key properties of 2-chloro-2-(3-chloro-2,3,3-trifluoropropyl)sulfonylacetonitrile?
2-chloro-2-(3-chloro-2,3,3-trifluoropropyl)sulfonylacetonitrile has a molecular weight of 270.06 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(3-chloro-2,3,3-trifluoropropyl)sulfonylacetonitrile is sourced from PubChem (CID 141474376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).