2-fluoro-5-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]benzonitrile

C15H11F2NO3S — CID 54477310

IUPAC2-fluoro-5-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]benzonitrile
SMILESCOc1ccc(CS(=O)(=O)c2ccc(F)c(C#N)c2)cc1F
InChIInChI=1S/C15H11F2NO3S/c1-21-15-5-2-10(6-14(15)17)9-22(19,20)12-3-4-13(16)11(7-12)8-18/h2-7H,9H2,1H3
InChIKeyXMMPDFULQWEBMR-UHFFFAOYSA-N
MW323.32 g/mol
LogP2.82
Rot. Bonds4

About 2-fluoro-5-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]benzonitrile

2-fluoro-5-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]benzonitrile (PubChem CID 54477310) has the molecular formula C15H11F2NO3S and a molecular weight of 323.32 g/mol. Its IUPAC name is 2-fluoro-5-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]benzonitrile
PubChem CID54477310
Molecular FormulaC15H11F2NO3S
Molecular Weight323.32 g/mol
Exact Mass323.04
IUPAC Name2-fluoro-5-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]benzonitrile
SMILESCOc1ccc(CS(=O)(=O)c2ccc(F)c(C#N)c2)cc1F
InChIInChI=1S/C15H11F2NO3S/c1-21-15-5-2-10(6-14(15)17)9-22(19,20)12-3-4-13(16)11(7-12)8-18/h2-7H,9H2,1H3
InChIKeyXMMPDFULQWEBMR-UHFFFAOYSA-N
XLogP2.82
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-5-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]benzonitrile (CID 54477310) is 2-fluoro-5-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]benzonitrile is COc1ccc(CS(=O)(=O)c2ccc(F)c(C#N)c2)cc1F.
What is the InChIKey of 2-fluoro-5-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]benzonitrile?
The InChIKey is XMMPDFULQWEBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO3S/c1-21-15-5-2-10(6-14(15)17)9-22(19,20)12-3-4-13(16)11(7-12)8-18/h2-7H,9H2,1H3.
What are the key properties of 2-fluoro-5-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]benzonitrile?
2-fluoro-5-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]benzonitrile has a molecular weight of 323.32 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]benzonitrile is sourced from PubChem (CID 54477310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).