2-(3,3-difluoropropylsulfonyl)acetonitrile

C5H7F2NO2S — CID 84658889

IUPAC2-(3,3-difluoropropylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCC(F)F
InChIInChI=1S/C5H7F2NO2S/c6-5(7)1-3-11(9,10)4-2-8/h5H,1,3-4H2
InChIKeyGPVOKXSJGZJIMO-UHFFFAOYSA-N
MW183.18 g/mol
LogP0.58
Rot. Bonds4

About 2-(3,3-difluoropropylsulfonyl)acetonitrile

2-(3,3-difluoropropylsulfonyl)acetonitrile (PubChem CID 84658889) has the molecular formula C5H7F2NO2S and a molecular weight of 183.18 g/mol. Its IUPAC name is 2-(3,3-difluoropropylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(3,3-difluoropropylsulfonyl)acetonitrile
PubChem CID84658889
Molecular FormulaC5H7F2NO2S
Molecular Weight183.18 g/mol
Exact Mass183.02
IUPAC Name2-(3,3-difluoropropylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCC(F)F
InChIInChI=1S/C5H7F2NO2S/c6-5(7)1-3-11(9,10)4-2-8/h5H,1,3-4H2
InChIKeyGPVOKXSJGZJIMO-UHFFFAOYSA-N
XLogP0.58
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)acetonitrile
CID 12590821
Trifluoromethanesulfonylmalononitrile
CID 12010419
2-(3,3,3-Trifluoropropylsulfonyl)acetonitrile
CID 57425671
(3,3,4,4,4-Pentafluorobutylsulfonyl)acetonitrile
CID 57425691
(3,3,4,4,5,5,5-Heptafluoro-pentane-1-sulfonyl)-acetonitrile
CID 57425695
4,4,5,5,5-Pentafluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanenitrile
CID 57788349
2-(3,3,3-Trifluoropropylsulfonyl)propionitrile
CID 57788363
2-(2-Fluoroethylsulfonyl)acetonitrile
CID 84649488
2-(3-Fluoropropylsulfonyl)acetonitrile
CID 84652076
2-(2,2-Difluoropropylsulfonyl)acetonitrile
CID 84658888
2-(2,2,2-Trifluoroethylsulfonyl)acetonitrile
CID 84660829
(3,3,4,4,5,5,6,6,6-Nonafluorohexylsulfonyl)acetonitrile
CID 86642968

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropropylsulfonyl)acetonitrile?
The IUPAC name of 2-(3,3-difluoropropylsulfonyl)acetonitrile (CID 84658889) is 2-(3,3-difluoropropylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(3,3-difluoropropylsulfonyl)acetonitrile?
The canonical SMILES for 2-(3,3-difluoropropylsulfonyl)acetonitrile is N#CCS(=O)(=O)CCC(F)F.
What is the InChIKey of 2-(3,3-difluoropropylsulfonyl)acetonitrile?
The InChIKey is GPVOKXSJGZJIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NO2S/c6-5(7)1-3-11(9,10)4-2-8/h5H,1,3-4H2.
What are the key properties of 2-(3,3-difluoropropylsulfonyl)acetonitrile?
2-(3,3-difluoropropylsulfonyl)acetonitrile has a molecular weight of 183.18 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropropylsulfonyl)acetonitrile is sourced from PubChem (CID 84658889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).