3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride

C9H9BrClFO3S — CID 83235024

IUPAC3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCOc1ccc(F)c(Br)c1
InChIInChI=1S/C9H9BrClFO3S/c10-8-6-7(2-3-9(8)12)15-4-1-5-16(11,13)14/h2-3,6H,1,4-5H2
InChIKeyPBIXCCULRCCYRT-UHFFFAOYSA-N
MW331.59 g/mol
LogP2.93
Rot. Bonds5

About 3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride

3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride (PubChem CID 83235024) has the molecular formula C9H9BrClFO3S and a molecular weight of 331.59 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride
PubChem CID83235024
Molecular FormulaC9H9BrClFO3S
Molecular Weight331.59 g/mol
Exact Mass329.91
IUPAC Name3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCCOc1ccc(F)c(Br)c1
InChIInChI=1S/C9H9BrClFO3S/c10-8-6-7(2-3-9(8)12)15-4-1-5-16(11,13)14/h2-3,6H,1,4-5H2
InChIKeyPBIXCCULRCCYRT-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.59
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride with MolForge

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

Launch Full Analysis

Related Compounds

4-(3-bromo-4-fluorophenoxy)butane-1-sulfonyl chloride
CID 83234939
3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 83233942
3-(3-bromo-4-fluorophenoxy)propane-1-thiol
CID 83238330
2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene
CID 115903983
2-bromo-1-fluoro-4-(3-phenoxypropoxy)benzene
CID 83231410
3-(4-bromo-3-fluorophenoxy)propane-1-sulfonamide
CID 65202554
5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide
CID 83234940
2-bromo-1-fluoro-4-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 83232381
3-(3-chloro-5-fluorophenoxy)propane-1-sulfonyl chloride
CID 165499047
4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine
CID 83234496
4-(3-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 83234495
3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride
CID 107727027

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride?
The IUPAC name of 3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride (CID 83235024) is 3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride.
What is the SMILES notation for 3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride?
The canonical SMILES for 3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride is O=S(=O)(Cl)CCCOc1ccc(F)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride?
The InChIKey is PBIXCCULRCCYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClFO3S/c10-8-6-7(2-3-9(8)12)15-4-1-5-16(11,13)14/h2-3,6H,1,4-5H2.
What are the key properties of 3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride?
3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride has a molecular weight of 331.59 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride is sourced from PubChem (CID 83235024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).