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

C5H4Cl2F3NO2S — CID 154214748

IUPAC2-(2,2-dichloro-3,3,3-trifluoropropyl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)CC(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C5H4Cl2F3NO2S/c6-4(7,5(8,9)10)3-14(12,13)2-1-11/h2-3H2
InChIKeyPGHPENPHZKAEDG-UHFFFAOYSA-N
MW270.06 g/mol
LogP1.66
Rot. Bonds3

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

2-(2,2-dichloro-3,3,3-trifluoropropyl)sulfonylacetonitrile (PubChem CID 154214748) has the molecular formula C5H4Cl2F3NO2S and a molecular weight of 270.06 g/mol. Its IUPAC name is 2-(2,2-dichloro-3,3,3-trifluoropropyl)sulfonylacetonitrile.

Molecular Properties

Compound Name2-(2,2-dichloro-3,3,3-trifluoropropyl)sulfonylacetonitrile
PubChem CID154214748
Molecular FormulaC5H4Cl2F3NO2S
Molecular Weight270.06 g/mol
Exact Mass268.93
IUPAC Name2-(2,2-dichloro-3,3,3-trifluoropropyl)sulfonylacetonitrile
SMILESN#CCS(=O)(=O)CC(Cl)(Cl)C(F)(F)F
InChIInChI=1S/C5H4Cl2F3NO2S/c6-4(7,5(8,9)10)3-14(12,13)2-1-11/h2-3H2
InChIKeyPGHPENPHZKAEDG-UHFFFAOYSA-N
XLogP1.66
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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-(2,2-dichloro-3,3,3-trifluoropropyl)sulfonylacetonitrile?
The IUPAC name of 2-(2,2-dichloro-3,3,3-trifluoropropyl)sulfonylacetonitrile (CID 154214748) is 2-(2,2-dichloro-3,3,3-trifluoropropyl)sulfonylacetonitrile.
What is the SMILES notation for 2-(2,2-dichloro-3,3,3-trifluoropropyl)sulfonylacetonitrile?
The canonical SMILES for 2-(2,2-dichloro-3,3,3-trifluoropropyl)sulfonylacetonitrile is N#CCS(=O)(=O)CC(Cl)(Cl)C(F)(F)F.
What is the InChIKey of 2-(2,2-dichloro-3,3,3-trifluoropropyl)sulfonylacetonitrile?
The InChIKey is PGHPENPHZKAEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl2F3NO2S/c6-4(7,5(8,9)10)3-14(12,13)2-1-11/h2-3H2.
What are the key properties of 2-(2,2-dichloro-3,3,3-trifluoropropyl)sulfonylacetonitrile?
2-(2,2-dichloro-3,3,3-trifluoropropyl)sulfonylacetonitrile has a molecular weight of 270.06 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dichloro-3,3,3-trifluoropropyl)sulfonylacetonitrile is sourced from PubChem (CID 154214748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).