4-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)benzonitrile

C21H16FNO3S — CID 59125670

IUPAC4-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)benzonitrile
SMILESCOc1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C21H16FNO3S/c1-26-21-12-20(14-3-7-17(22)8-4-14)19(11-16(21)13-23)15-5-9-18(10-6-15)27(2,24)25/h3-12H,1-2H3
InChIKeyKDOOLOUJSOXDEI-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.44
Rot. Bonds4

About 4-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)benzonitrile

4-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)benzonitrile (PubChem CID 59125670) has the molecular formula C21H16FNO3S and a molecular weight of 381.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)benzonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)benzonitrile
PubChem CID59125670
Molecular FormulaC21H16FNO3S
Molecular Weight381.43 g/mol
Exact Mass381.08
IUPAC Name4-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)benzonitrile
SMILESCOc1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C21H16FNO3S/c1-26-21-12-20(14-3-7-17(22)8-4-14)19(11-16(21)13-23)15-5-9-18(10-6-15)27(2,24)25/h3-12H,1-2H3
InChIKeyKDOOLOUJSOXDEI-UHFFFAOYSA-N
XLogP4.44
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)benzonitrile?
The IUPAC name of 4-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)benzonitrile (CID 59125670) is 4-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)benzonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)benzonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)benzonitrile is COc1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)cc1C#N.
What is the InChIKey of 4-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)benzonitrile?
The InChIKey is KDOOLOUJSOXDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO3S/c1-26-21-12-20(14-3-7-17(22)8-4-14)19(11-16(21)13-23)15-5-9-18(10-6-15)27(2,24)25/h3-12H,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)benzonitrile?
4-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)benzonitrile has a molecular weight of 381.43 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)benzonitrile is sourced from PubChem (CID 59125670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).