3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride

C11H14BrClO3S — CID 107727027

IUPAC3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride
SMILESCc1cc(OCCCS(=O)(=O)Cl)cc(C)c1Br
InChIInChI=1S/C11H14BrClO3S/c1-8-6-10(7-9(2)11(8)12)16-4-3-5-17(13,14)15/h6-7H,3-5H2,1-2H3
InChIKeyUMRKKDSHDHCFFJ-UHFFFAOYSA-N
MW341.65 g/mol
LogP3.40
Rot. Bonds5

About 3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride

3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride (PubChem CID 107727027) has the molecular formula C11H14BrClO3S and a molecular weight of 341.65 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride
PubChem CID107727027
Molecular FormulaC11H14BrClO3S
Molecular Weight341.65 g/mol
Exact Mass339.95
IUPAC Name3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride
SMILESCc1cc(OCCCS(=O)(=O)Cl)cc(C)c1Br
InChIInChI=1S/C11H14BrClO3S/c1-8-6-10(7-9(2)11(8)12)16-4-3-5-17(13,14)15/h6-7H,3-5H2,1-2H3
InChIKeyUMRKKDSHDHCFFJ-UHFFFAOYSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.65
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene
CID 107723972
6-(4-bromo-3,5-dimethylphenoxy)hexan-1-ol
CID 107723451
2-bromo-1,3-dimethyl-5-(3,3,3-trifluoropropoxy)benzene
CID 107723472
3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride
CID 83235024
3-phenoxypropane-1-sulfonyl chloride
CID 62937989
3-(3-chloro-5-fluorophenoxy)propane-1-sulfonyl chloride
CID 165499047
3-(4-bromo-3,5-dimethylphenoxy)-N-ethylpropan-1-amine
CID 92922065
3-(4-bromo-3,5-dimethylphenoxy)propanamide
CID 107723524
3-(4-bromo-3,5-dimethylphenoxy)propanoic acid;ethane
CID 144562870
1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
CID 81301844
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonyl chloride
CID 79842594
4-(3-bromo-4-fluorophenoxy)butane-1-sulfonyl chloride
CID 83234939

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride (CID 107727027) is 3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride is Cc1cc(OCCCS(=O)(=O)Cl)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride?
The InChIKey is UMRKKDSHDHCFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO3S/c1-8-6-10(7-9(2)11(8)12)16-4-3-5-17(13,14)15/h6-7H,3-5H2,1-2H3.
What are the key properties of 3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride?
3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride has a molecular weight of 341.65 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenoxy)propane-1-sulfonyl chloride is sourced from PubChem (CID 107727027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).