3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile

C14H10FNO2S — CID 172914670

IUPAC3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile
SMILESCS(=O)(=O)c1cccc(-c2ccc(C#N)cc2F)c1
InChIInChI=1S/C14H10FNO2S/c1-19(17,18)12-4-2-3-11(8-12)13-6-5-10(9-16)7-14(13)15/h2-8H,1H3
InChIKeyAXSOTNZCLHAORB-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.77
Rot. Bonds2

About 3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile

3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile (PubChem CID 172914670) has the molecular formula C14H10FNO2S and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile
PubChem CID172914670
Molecular FormulaC14H10FNO2S
Molecular Weight275.30 g/mol
Exact Mass275.04
IUPAC Name3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile
SMILESCS(=O)(=O)c1cccc(-c2ccc(C#N)cc2F)c1
InChIInChI=1S/C14H10FNO2S/c1-19(17,18)12-4-2-3-11(8-12)13-6-5-10(9-16)7-14(13)15/h2-8H,1H3
InChIKeyAXSOTNZCLHAORB-UHFFFAOYSA-N
XLogP2.77
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-fluoro-4-(3-methylsulfonylphenyl)benzoic acid
CID 53228086
4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile
CID 68710149
4-methyl-2-(3-methylsulfonylphenyl)benzonitrile
CID 172915425
3-fluoro-4-(6-methylsulfonyl-1H-benzimidazol-2-yl)benzonitrile
CID 75391029
1,2-difluoro-4-(3-methylsulfonylphenyl)benzene
CID 57118843
3-fluoro-4-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 43235125
2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile
CID 164885911
2-fluoro-4-methyl-5-(3-methylsulfonylphenyl)benzoic acid
CID 171905829
2-hydroxy-5-(3-methylsulfonylphenyl)benzonitrile
CID 53220172
4-fluoro-5-methyl-2-(3-methylsulfonylphenyl)benzoic acid
CID 172914117
4-(3-carbazol-9-ylphenyl)-3-fluorobenzonitrile;prop-1-ene
CID 145125597
3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile
CID 64691648

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile?
The IUPAC name of 3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile (CID 172914670) is 3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile is CS(=O)(=O)c1cccc(-c2ccc(C#N)cc2F)c1.
What is the InChIKey of 3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile?
The InChIKey is AXSOTNZCLHAORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO2S/c1-19(17,18)12-4-2-3-11(8-12)13-6-5-10(9-16)7-14(13)15/h2-8H,1H3.
What are the key properties of 3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile?
3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile has a molecular weight of 275.30 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile is sourced from PubChem (CID 172914670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).