2-ethenylsulfonyl-2-methylsulfonylacetonitrile

C5H7NO4S2 — CID 154145654

IUPAC2-ethenylsulfonyl-2-methylsulfonylacetonitrile
SMILESC=CS(=O)(=O)C(C#N)S(C)(=O)=O
InChIInChI=1S/C5H7NO4S2/c1-3-12(9,10)5(4-6)11(2,7)8/h3,5H,1H2,2H3
InChIKeyOEOJMFSKPZRYBT-UHFFFAOYSA-N
MW209.25 g/mol
LogP-0.56
Rot. Bonds3

About 2-ethenylsulfonyl-2-methylsulfonylacetonitrile

2-ethenylsulfonyl-2-methylsulfonylacetonitrile (PubChem CID 154145654) has the molecular formula C5H7NO4S2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-ethenylsulfonyl-2-methylsulfonylacetonitrile.

Molecular Properties

Compound Name2-ethenylsulfonyl-2-methylsulfonylacetonitrile
PubChem CID154145654
Molecular FormulaC5H7NO4S2
Molecular Weight209.25 g/mol
Exact Mass208.98
IUPAC Name2-ethenylsulfonyl-2-methylsulfonylacetonitrile
SMILESC=CS(=O)(=O)C(C#N)S(C)(=O)=O
InChIInChI=1S/C5H7NO4S2/c1-3-12(9,10)5(4-6)11(2,7)8/h3,5H,1H2,2H3
InChIKeyOEOJMFSKPZRYBT-UHFFFAOYSA-N
XLogP-0.56
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-Bis(methylsulfonyl)acetonitrile
CID 305674
2-Methylsulfanyl-2-methylsulfonylacetonitrile
CID 313833
2,2-Bis(ethylsulfonyl)acetonitrile
CID 57184621
2-Ethenylsulfonylacetonitrile
CID 132184762

Frequently Asked Questions

What is the IUPAC name of 2-ethenylsulfonyl-2-methylsulfonylacetonitrile?
The IUPAC name of 2-ethenylsulfonyl-2-methylsulfonylacetonitrile (CID 154145654) is 2-ethenylsulfonyl-2-methylsulfonylacetonitrile.
What is the SMILES notation for 2-ethenylsulfonyl-2-methylsulfonylacetonitrile?
The canonical SMILES for 2-ethenylsulfonyl-2-methylsulfonylacetonitrile is C=CS(=O)(=O)C(C#N)S(C)(=O)=O.
What is the InChIKey of 2-ethenylsulfonyl-2-methylsulfonylacetonitrile?
The InChIKey is OEOJMFSKPZRYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4S2/c1-3-12(9,10)5(4-6)11(2,7)8/h3,5H,1H2,2H3.
What are the key properties of 2-ethenylsulfonyl-2-methylsulfonylacetonitrile?
2-ethenylsulfonyl-2-methylsulfonylacetonitrile has a molecular weight of 209.25 g/mol, XLogP of -0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylsulfonyl-2-methylsulfonylacetonitrile is sourced from PubChem (CID 154145654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).