3-(2-bromoethyl)-4-fluorobenzenesulfonamide

C8H9BrFNO2S — CID 170343413

IUPAC3-(2-bromoethyl)-4-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(F)c(CCBr)c1
InChIInChI=1S/C8H9BrFNO2S/c9-4-3-6-5-7(14(11,12)13)1-2-8(6)10/h1-2,5H,3-4H2,(H2,11,12,13)
InChIKeyANNAIYQSAUWDLU-UHFFFAOYSA-N
MW282.13 g/mol
LogP1.41
Rot. Bonds3

About 3-(2-bromoethyl)-4-fluorobenzenesulfonamide

3-(2-bromoethyl)-4-fluorobenzenesulfonamide (PubChem CID 170343413) has the molecular formula C8H9BrFNO2S and a molecular weight of 282.13 g/mol. Its IUPAC name is 3-(2-bromoethyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(2-bromoethyl)-4-fluorobenzenesulfonamide
PubChem CID170343413
Molecular FormulaC8H9BrFNO2S
Molecular Weight282.13 g/mol
Exact Mass280.95
IUPAC Name3-(2-bromoethyl)-4-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(F)c(CCBr)c1
InChIInChI=1S/C8H9BrFNO2S/c9-4-3-6-5-7(14(11,12)13)1-2-8(6)10/h1-2,5H,3-4H2,(H2,11,12,13)
InChIKeyANNAIYQSAUWDLU-UHFFFAOYSA-N
XLogP1.41
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(2-bromoethyl)-4-fluorobenzenesulfonamide?
The IUPAC name of 3-(2-bromoethyl)-4-fluorobenzenesulfonamide (CID 170343413) is 3-(2-bromoethyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(2-bromoethyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-(2-bromoethyl)-4-fluorobenzenesulfonamide is NS(=O)(=O)c1ccc(F)c(CCBr)c1.
What is the InChIKey of 3-(2-bromoethyl)-4-fluorobenzenesulfonamide?
The InChIKey is ANNAIYQSAUWDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFNO2S/c9-4-3-6-5-7(14(11,12)13)1-2-8(6)10/h1-2,5H,3-4H2,(H2,11,12,13).
What are the key properties of 3-(2-bromoethyl)-4-fluorobenzenesulfonamide?
3-(2-bromoethyl)-4-fluorobenzenesulfonamide has a molecular weight of 282.13 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 170343413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).