3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile

C14H9BrFNO2S — CID 107120007

IUPAC3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)c2ccccc2Br)c1F
InChIInChI=1S/C14H9BrFNO2S/c15-12-6-1-2-7-13(12)20(18,19)9-11-5-3-4-10(8-17)14(11)16/h1-7H,9H2
InChIKeyHUNYYZKFPXDNQA-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.43
Rot. Bonds3

About 3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile

3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile (PubChem CID 107120007) has the molecular formula C14H9BrFNO2S and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile
PubChem CID107120007
Molecular FormulaC14H9BrFNO2S
Molecular Weight354.20 g/mol
Exact Mass352.95
IUPAC Name3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)c2ccccc2Br)c1F
InChIInChI=1S/C14H9BrFNO2S/c15-12-6-1-2-7-13(12)20(18,19)9-11-5-3-4-10(8-17)14(11)16/h1-7H,9H2
InChIKeyHUNYYZKFPXDNQA-UHFFFAOYSA-N
XLogP3.43
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-[(2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 107119999
3-[(2-amino-3-methylphenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120239
2-fluoro-3-(methylsulfonylmethyl)benzonitrile
CID 107120026
3-[(2-amino-4-chlorophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120201
methyl 2-[(3-cyano-2-fluorophenyl)methylsulfonyl]acetate
CID 107120019
3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile
CID 107114487
3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 107114384
2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile
CID 81180802
2-[(4-amino-3-fluorophenyl)sulfonylmethyl]benzonitrile
CID 81191177
2-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367448
2-[(2,3-difluorophenyl)methylsulfonyl]aniline
CID 61366847
3-benzylsulfonylbenzene-1,2-dicarbonitrile
CID 141298423

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile (CID 107120007) is 3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile is N#Cc1cccc(CS(=O)(=O)c2ccccc2Br)c1F.
What is the InChIKey of 3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile?
The InChIKey is HUNYYZKFPXDNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO2S/c15-12-6-1-2-7-13(12)20(18,19)9-11-5-3-4-10(8-17)14(11)16/h1-7H,9H2.
What are the key properties of 3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile?
3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile has a molecular weight of 354.20 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107120007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).