2-[3-(bromomethyl)phenyl]sulfonyl-6-fluorobenzonitrile

C14H9BrFNO2S — CID 54427489

IUPAC2-[3-(bromomethyl)phenyl]sulfonyl-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1S(=O)(=O)c1cccc(CBr)c1
InChIInChI=1S/C14H9BrFNO2S/c15-8-10-3-1-4-11(7-10)20(18,19)14-6-2-5-13(16)12(14)9-17/h1-7H,8H2
InChIKeyWFDHMOHTACQPAA-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.43
Rot. Bonds3

About 2-[3-(bromomethyl)phenyl]sulfonyl-6-fluorobenzonitrile

2-[3-(bromomethyl)phenyl]sulfonyl-6-fluorobenzonitrile (PubChem CID 54427489) has the molecular formula C14H9BrFNO2S and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-[3-(bromomethyl)phenyl]sulfonyl-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-(bromomethyl)phenyl]sulfonyl-6-fluorobenzonitrile
PubChem CID54427489
Molecular FormulaC14H9BrFNO2S
Molecular Weight354.20 g/mol
Exact Mass352.95
IUPAC Name2-[3-(bromomethyl)phenyl]sulfonyl-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1S(=O)(=O)c1cccc(CBr)c1
InChIInChI=1S/C14H9BrFNO2S/c15-8-10-3-1-4-11(7-10)20(18,19)14-6-2-5-13(16)12(14)9-17/h1-7H,8H2
InChIKeyWFDHMOHTACQPAA-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)phenyl]sulfonyl-6-fluorobenzonitrile?
The IUPAC name of 2-[3-(bromomethyl)phenyl]sulfonyl-6-fluorobenzonitrile (CID 54427489) is 2-[3-(bromomethyl)phenyl]sulfonyl-6-fluorobenzonitrile.
What is the SMILES notation for 2-[3-(bromomethyl)phenyl]sulfonyl-6-fluorobenzonitrile?
The canonical SMILES for 2-[3-(bromomethyl)phenyl]sulfonyl-6-fluorobenzonitrile is N#Cc1c(F)cccc1S(=O)(=O)c1cccc(CBr)c1.
What is the InChIKey of 2-[3-(bromomethyl)phenyl]sulfonyl-6-fluorobenzonitrile?
The InChIKey is WFDHMOHTACQPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO2S/c15-8-10-3-1-4-11(7-10)20(18,19)14-6-2-5-13(16)12(14)9-17/h1-7H,8H2.
What are the key properties of 2-[3-(bromomethyl)phenyl]sulfonyl-6-fluorobenzonitrile?
2-[3-(bromomethyl)phenyl]sulfonyl-6-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 2-[3-(bromomethyl)phenyl]sulfonyl-6-fluorobenzonitrile is sourced from PubChem (CID 54427489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).