3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile

C11H11F2NO3S — CID 82004974

IUPAC3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCOCC(F)F)c1
InChIInChI=1S/C11H11F2NO3S/c12-11(13)8-17-4-5-18(15,16)10-3-1-2-9(6-10)7-14/h1-3,6,11H,4-5,8H2
InChIKeyXYXODJOJJNZDFH-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.61
Rot. Bonds6

About 3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile

3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile (PubChem CID 82004974) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile
PubChem CID82004974
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCOCC(F)F)c1
InChIInChI=1S/C11H11F2NO3S/c12-11(13)8-17-4-5-18(15,16)10-3-1-2-9(6-10)7-14/h1-3,6,11H,4-5,8H2
InChIKeyXYXODJOJJNZDFH-UHFFFAOYSA-N
XLogP1.61
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201607
3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile
CID 82721804
3-[2-(2,2,2-trifluoroethoxyamino)ethylsulfonyl]benzonitrile
CID 82722744
3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile
CID 115563434
3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile
CID 107767270
3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile
CID 114692792
3-[2-(2-but-3-enoxyethylamino)ethylsulfonyl]benzonitrile
CID 106401783
3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile
CID 107396844
3-[2-(3-methylbutylamino)ethylsulfonyl]benzonitrile
CID 115563342
3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563392
3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563474
3-[2-(3-chlorophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563484

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile (CID 82004974) is 3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CCOCC(F)F)c1.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile?
The InChIKey is XYXODJOJJNZDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c12-11(13)8-17-4-5-18(15,16)10-3-1-2-9(6-10)7-14/h1-3,6,11H,4-5,8H2.
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile?
3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile has a molecular weight of 275.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 82004974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).