4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide

C10H9BrFNO2S — CID 170466747

IUPAC4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C#CCCBr)c(F)c1
InChIInChI=1S/C10H9BrFNO2S/c11-6-2-1-3-8-4-5-9(7-10(8)12)16(13,14)15/h4-5,7H,2,6H2,(H2,13,14,15)
InChIKeyZLJJGXZGRLCOHZ-UHFFFAOYSA-N
MW306.16 g/mol
LogP1.61
Rot. Bonds2

About 4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide

4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide (PubChem CID 170466747) has the molecular formula C10H9BrFNO2S and a molecular weight of 306.16 g/mol. Its IUPAC name is 4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide
PubChem CID170466747
Molecular FormulaC10H9BrFNO2S
Molecular Weight306.16 g/mol
Exact Mass304.95
IUPAC Name4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C#CCCBr)c(F)c1
InChIInChI=1S/C10H9BrFNO2S/c11-6-2-1-3-8-4-5-9(7-10(8)12)16(13,14)15/h4-5,7H,2,6H2,(H2,13,14,15)
InChIKeyZLJJGXZGRLCOHZ-UHFFFAOYSA-N
XLogP1.61
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide?
The IUPAC name of 4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide (CID 170466747) is 4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide is NS(=O)(=O)c1ccc(C#CCCBr)c(F)c1.
What is the InChIKey of 4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide?
The InChIKey is ZLJJGXZGRLCOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO2S/c11-6-2-1-3-8-4-5-9(7-10(8)12)16(13,14)15/h4-5,7H,2,6H2,(H2,13,14,15).
What are the key properties of 4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide?
4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide has a molecular weight of 306.16 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-ynyl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 170466747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).