2-fluoro-3-(methylsulfonylmethyl)benzonitrile

C9H8FNO2S — CID 107120026

IUPAC2-fluoro-3-(methylsulfonylmethyl)benzonitrile
SMILESCS(=O)(=O)Cc1cccc(C#N)c1F
InChIInChI=1S/C9H8FNO2S/c1-14(12,13)6-8-4-2-3-7(5-11)9(8)10/h2-4H,6H2,1H3
InChIKeyRTXZXGHSJKWRIA-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.24
Rot. Bonds2

About 2-fluoro-3-(methylsulfonylmethyl)benzonitrile

2-fluoro-3-(methylsulfonylmethyl)benzonitrile (PubChem CID 107120026) has the molecular formula C9H8FNO2S and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-fluoro-3-(methylsulfonylmethyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-(methylsulfonylmethyl)benzonitrile
PubChem CID107120026
Molecular FormulaC9H8FNO2S
Molecular Weight213.23 g/mol
Exact Mass213.03
IUPAC Name2-fluoro-3-(methylsulfonylmethyl)benzonitrile
SMILESCS(=O)(=O)Cc1cccc(C#N)c1F
InChIInChI=1S/C9H8FNO2S/c1-14(12,13)6-8-4-2-3-7(5-11)9(8)10/h2-4H,6H2,1H3
InChIKeyRTXZXGHSJKWRIA-UHFFFAOYSA-N
XLogP1.24
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120239
2-fluoro-3-[(2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 107119999
1,2-difluoro-3-(methylsulfonylmethyl)benzene
CID 2761430
methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate
CID 107120019
3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120007
3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120201
2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 103886683
3-(ethoxymethyl)-2-fluorobenzonitrile
CID 107115085
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
3-ethyl-2-methylsulfonylbenzonitrile
CID 134579165
ethyl 2-(3-cyano-2-fluorophenyl)acetate
CID 134652102
5-bromo-2-(methylsulfonylmethyl)benzonitrile
CID 130559972

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(methylsulfonylmethyl)benzonitrile?
The IUPAC name of 2-fluoro-3-(methylsulfonylmethyl)benzonitrile (CID 107120026) is 2-fluoro-3-(methylsulfonylmethyl)benzonitrile.
What is the SMILES notation for 2-fluoro-3-(methylsulfonylmethyl)benzonitrile?
The canonical SMILES for 2-fluoro-3-(methylsulfonylmethyl)benzonitrile is CS(=O)(=O)Cc1cccc(C#N)c1F.
What is the InChIKey of 2-fluoro-3-(methylsulfonylmethyl)benzonitrile?
The InChIKey is RTXZXGHSJKWRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2S/c1-14(12,13)6-8-4-2-3-7(5-11)9(8)10/h2-4H,6H2,1H3.
What are the key properties of 2-fluoro-3-(methylsulfonylmethyl)benzonitrile?
2-fluoro-3-(methylsulfonylmethyl)benzonitrile has a molecular weight of 213.23 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(methylsulfonylmethyl)benzonitrile is sourced from PubChem (CID 107120026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).