4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile

C11H12FNO3S2 — CID 107909333

IUPAC4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile
SMILESCS(=O)(=O)CCS(=O)Cc1cc(F)ccc1C#N
InChIInChI=1S/C11H12FNO3S2/c1-18(15,16)5-4-17(14)8-10-6-11(12)3-2-9(10)7-13/h2-3,6H,4-5,8H2,1H3
InChIKeyUKOXKJNPMAUPRN-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.99
Rot. Bonds5

About 4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile

4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile (PubChem CID 107909333) has the molecular formula C11H12FNO3S2 and a molecular weight of 289.35 g/mol. Its IUPAC name is 4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile
PubChem CID107909333
Molecular FormulaC11H12FNO3S2
Molecular Weight289.35 g/mol
Exact Mass289.02
IUPAC Name4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile
SMILESCS(=O)(=O)CCS(=O)Cc1cc(F)ccc1C#N
InChIInChI=1S/C11H12FNO3S2/c1-18(15,16)5-4-17(14)8-10-6-11(12)3-2-9(10)7-13/h2-3,6H,4-5,8H2,1H3
InChIKeyUKOXKJNPMAUPRN-UHFFFAOYSA-N
XLogP0.99
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile?
The IUPAC name of 4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile (CID 107909333) is 4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile.
What is the SMILES notation for 4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile?
The canonical SMILES for 4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile is CS(=O)(=O)CCS(=O)Cc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile?
The InChIKey is UKOXKJNPMAUPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3S2/c1-18(15,16)5-4-17(14)8-10-6-11(12)3-2-9(10)7-13/h2-3,6H,4-5,8H2,1H3.
What are the key properties of 4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile?
4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile has a molecular weight of 289.35 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-methylsulfonylethylsulfinylmethyl)benzonitrile is sourced from PubChem (CID 107909333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).