2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile

C15H12FNO3S — CID 103886683

IUPAC2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(OCc2cccc(C#N)c2F)cc1
InChIInChI=1S/C15H12FNO3S/c1-21(18,19)14-7-5-13(6-8-14)20-10-12-4-2-3-11(9-17)15(12)16/h2-8H,10H2,1H3
InChIKeyUULUJKDGFRMXCC-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.68
Rot. Bonds4

About 2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile

2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile (PubChem CID 103886683) has the molecular formula C15H12FNO3S and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile
PubChem CID103886683
Molecular FormulaC15H12FNO3S
Molecular Weight305.33 g/mol
Exact Mass305.05
IUPAC Name2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile
SMILESCS(=O)(=O)c1ccc(OCc2cccc(C#N)c2F)cc1
InChIInChI=1S/C15H12FNO3S/c1-21(18,19)14-7-5-13(6-8-14)20-10-12-4-2-3-11(9-17)15(12)16/h2-8H,10H2,1H3
InChIKeyUULUJKDGFRMXCC-UHFFFAOYSA-N
XLogP2.68
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 103912173
3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107114258
3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 107115102
3-fluoro-4-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 43235125
3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107114269
2-fluoro-3-[(3-methoxyphenoxy)methyl]benzonitrile
CID 107115097
2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 103886701
2-fluoro-3-(methylsulfonylmethyl)benzonitrile
CID 107120026
2-fluoro-3-[(3-hydroxyphenoxy)methyl]benzonitrile
CID 107118700
3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile
CID 107115105
3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile
CID 107115140
2-[(4-methylsulfonylphenoxy)methyl]aniline
CID 43806870

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile (CID 103886683) is 2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile is CS(=O)(=O)c1ccc(OCc2cccc(C#N)c2F)cc1.
What is the InChIKey of 2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile?
The InChIKey is UULUJKDGFRMXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3S/c1-21(18,19)14-7-5-13(6-8-14)20-10-12-4-2-3-11(9-17)15(12)16/h2-8H,10H2,1H3.
What are the key properties of 2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile?
2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile has a molecular weight of 305.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 103886683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).