5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride

C10H9BrClFO3S — CID 82922059

IUPAC5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride
SMILESC=CCCOc1cc(F)c(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C10H9BrClFO3S/c1-2-3-4-16-9-6-8(13)10(5-7(9)11)17(12,14)15/h2,5-6H,1,3-4H2
InChIKeyXCVAWKUEOKMYEF-UHFFFAOYSA-N
MW343.60 g/mol
LogP3.47
Rot. Bonds5

About 5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride

5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride (PubChem CID 82922059) has the molecular formula C10H9BrClFO3S and a molecular weight of 343.60 g/mol. Its IUPAC name is 5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride
PubChem CID82922059
Molecular FormulaC10H9BrClFO3S
Molecular Weight343.60 g/mol
Exact Mass341.91
IUPAC Name5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride
SMILESC=CCCOc1cc(F)c(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C10H9BrClFO3S/c1-2-3-4-16-9-6-8(13)10(5-7(9)11)17(12,14)15/h2,5-6H,1,3-4H2
InChIKeyXCVAWKUEOKMYEF-UHFFFAOYSA-N
XLogP3.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.60
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride?
The IUPAC name of 5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride (CID 82922059) is 5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride is C=CCCOc1cc(F)c(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride?
The InChIKey is XCVAWKUEOKMYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClFO3S/c1-2-3-4-16-9-6-8(13)10(5-7(9)11)17(12,14)15/h2,5-6H,1,3-4H2.
What are the key properties of 5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride?
5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride has a molecular weight of 343.60 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-but-3-enoxy-2-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 82922059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).