2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile

C15H8Br2FNO2S — CID 3562382

IUPAC2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1F)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C15H8Br2FNO2S/c16-11-5-6-13(17)15(8-11)22(20,21)12(9-19)7-10-3-1-2-4-14(10)18/h1-8H
InChIKeyRJGFSJFAJVHENE-UHFFFAOYSA-N
MW445.11 g/mol
LogP4.69
Rot. Bonds3

About 2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile

2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 3562382) has the molecular formula C15H8Br2FNO2S and a molecular weight of 445.11 g/mol. Its IUPAC name is 2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
PubChem CID3562382
Molecular FormulaC15H8Br2FNO2S
Molecular Weight445.11 g/mol
Exact Mass442.86
IUPAC Name2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1F)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C15H8Br2FNO2S/c16-11-5-6-13(17)15(8-11)22(20,21)12(9-19)7-10-3-1-2-4-14(10)18/h1-8H
InChIKeyRJGFSJFAJVHENE-UHFFFAOYSA-N
XLogP4.69
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.11
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of 2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile (CID 3562382) is 2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile is N#CC(=Cc1ccccc1F)S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is RJGFSJFAJVHENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Br2FNO2S/c16-11-5-6-13(17)15(8-11)22(20,21)12(9-19)7-10-3-1-2-4-14(10)18/h1-8H.
What are the key properties of 2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile?
2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 445.11 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3562382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).