2-(3-chloro-4-cyanophenoxy)-3-fluoro-5-methylsulfinylbenzonitrile

C15H8ClFN2O2S — CID 144733528

IUPAC2-(3-chloro-4-cyanophenoxy)-3-fluoro-5-methylsulfinylbenzonitrile
SMILESCS(=O)c1cc(F)c(Oc2ccc(C#N)c(Cl)c2)c(C#N)c1
InChIInChI=1S/C15H8ClFN2O2S/c1-22(20)12-4-10(8-19)15(14(17)6-12)21-11-3-2-9(7-18)13(16)5-11/h2-6H,1H3
InChIKeyYNAXDEHFKDCGLR-UHFFFAOYSA-N
MW334.76 g/mol
LogP3.75
Rot. Bonds3

About 2-(3-chloro-4-cyanophenoxy)-3-fluoro-5-methylsulfinylbenzonitrile

2-(3-chloro-4-cyanophenoxy)-3-fluoro-5-methylsulfinylbenzonitrile (PubChem CID 144733528) has the molecular formula C15H8ClFN2O2S and a molecular weight of 334.76 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanophenoxy)-3-fluoro-5-methylsulfinylbenzonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-cyanophenoxy)-3-fluoro-5-methylsulfinylbenzonitrile
PubChem CID144733528
Molecular FormulaC15H8ClFN2O2S
Molecular Weight334.76 g/mol
Exact Mass334.00
IUPAC Name2-(3-chloro-4-cyanophenoxy)-3-fluoro-5-methylsulfinylbenzonitrile
SMILESCS(=O)c1cc(F)c(Oc2ccc(C#N)c(Cl)c2)c(C#N)c1
InChIInChI=1S/C15H8ClFN2O2S/c1-22(20)12-4-10(8-19)15(14(17)6-12)21-11-3-2-9(7-18)13(16)5-11/h2-6H,1H3
InChIKeyYNAXDEHFKDCGLR-UHFFFAOYSA-N
XLogP3.75
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Chloro-5-fluorophenoxy)-5-(trifluoromethylsulfonyl)benzonitrile
CID 117947131
1-(3-Chloro-5-fluorophenoxy)-2-(difluoromethyl)-4-(trifluoromethylsulfonyl)benzene
CID 122506359
2-Fluoro-6-(4-(methylsulfinyl)phenoxy)benzonitrile
CID 621417
6-(3-Chloro-5-fluorophenoxy)-3-(difluoromethylsulfonyl)-2-methylbenzonitrile
CID 117942180
3-[3-Chloro-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile
CID 117942365
3-(3-Chloro-5-fluorophenoxy)-2-(difluoromethyl)-6-methylsulfonylbenzonitrile
CID 117942371
3-Chloro-1-(3-chloro-5-fluorophenoxy)-2-methyl-4-(trifluoromethylsulfonyl)benzene
CID 117942411
1-(3-Chloro-5-fluorophenoxy)-4-(difluoromethylsulfonyl)-2-methylbenzene
CID 117942418
2-Chloro-6-(3-cyano-5-fluorophenoxy)-3-methylsulfonylbenzonitrile
CID 117942475
2-Chloro-6-(3-cyano-5-fluorophenoxy)-3-(difluoromethylsulfonyl)benzonitrile
CID 117942541
6-(3-Chloro-5-fluorophenoxy)-2-methyl-3-methylsulfonylbenzonitrile
CID 117942643
6-(3-Chloro-5-fluorophenoxy)-2-fluoro-3-(trifluoromethylsulfonyl)benzonitrile
CID 117942793

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyanophenoxy)-3-fluoro-5-methylsulfinylbenzonitrile?
The IUPAC name of 2-(3-chloro-4-cyanophenoxy)-3-fluoro-5-methylsulfinylbenzonitrile (CID 144733528) is 2-(3-chloro-4-cyanophenoxy)-3-fluoro-5-methylsulfinylbenzonitrile.
What is the SMILES notation for 2-(3-chloro-4-cyanophenoxy)-3-fluoro-5-methylsulfinylbenzonitrile?
The canonical SMILES for 2-(3-chloro-4-cyanophenoxy)-3-fluoro-5-methylsulfinylbenzonitrile is CS(=O)c1cc(F)c(Oc2ccc(C#N)c(Cl)c2)c(C#N)c1.
What is the InChIKey of 2-(3-chloro-4-cyanophenoxy)-3-fluoro-5-methylsulfinylbenzonitrile?
The InChIKey is YNAXDEHFKDCGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFN2O2S/c1-22(20)12-4-10(8-19)15(14(17)6-12)21-11-3-2-9(7-18)13(16)5-11/h2-6H,1H3.
What are the key properties of 2-(3-chloro-4-cyanophenoxy)-3-fluoro-5-methylsulfinylbenzonitrile?
2-(3-chloro-4-cyanophenoxy)-3-fluoro-5-methylsulfinylbenzonitrile has a molecular weight of 334.76 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyanophenoxy)-3-fluoro-5-methylsulfinylbenzonitrile is sourced from PubChem (CID 144733528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).