3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride

C11H13BrClFO3S — CID 83233942

IUPAC3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
SMILESCC(C)(COc1ccc(F)c(Br)c1)CS(=O)(=O)Cl
InChIInChI=1S/C11H13BrClFO3S/c1-11(2,7-18(13,15)16)6-17-8-3-4-10(14)9(12)5-8/h3-5H,6-7H2,1-2H3
InChIKeyKECJQVREDWZAFS-UHFFFAOYSA-N
MW359.64 g/mol
LogP3.56
Rot. Bonds5

About 3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride

3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride (PubChem CID 83233942) has the molecular formula C11H13BrClFO3S and a molecular weight of 359.64 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
PubChem CID83233942
Molecular FormulaC11H13BrClFO3S
Molecular Weight359.64 g/mol
Exact Mass357.94
IUPAC Name3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
SMILESCC(C)(COc1ccc(F)c(Br)c1)CS(=O)(=O)Cl
InChIInChI=1S/C11H13BrClFO3S/c1-11(2,7-18(13,15)16)6-17-8-3-4-10(14)9(12)5-8/h3-5H,6-7H2,1-2H3
InChIKeyKECJQVREDWZAFS-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.64
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-bromonaphthalen-2-yl)oxy-2,2-dimethylpropane-1-sulfonyl chloride
CID 64999806
3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride
CID 83235024
4-(3-bromo-4-fluorophenoxy)butane-1-sulfonyl chloride
CID 83234939
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 103484184
3-(3,5-dimethylphenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 64999349
2,2-dimethyl-3-(3-propan-2-ylphenoxy)propane-1-sulfonyl chloride
CID 64999649
2-bromo-1-fluoro-4-(methoxymethoxy)benzene
CID 83236358
1-(3-bromo-4-fluorophenoxy)-2-phenylpropan-2-ol
CID 83234065
3-(3-bromo-4-fluorophenoxy)-2-methylpropane-1-sulfonamide
CID 83234776
2-bromo-4-(2-chloroprop-2-enoxy)-1-fluorobenzene
CID 83231625
5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide
CID 83234940
2-bromo-1-fluoro-4-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 83232381

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
The IUPAC name of 3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride (CID 83233942) is 3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride.
What is the SMILES notation for 3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
The canonical SMILES for 3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride is CC(C)(COc1ccc(F)c(Br)c1)CS(=O)(=O)Cl.
What is the InChIKey of 3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
The InChIKey is KECJQVREDWZAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClFO3S/c1-11(2,7-18(13,15)16)6-17-8-3-4-10(14)9(12)5-8/h3-5H,6-7H2,1-2H3.
What are the key properties of 3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride?
3-(3-bromo-4-fluorophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride has a molecular weight of 359.64 g/mol, XLogP of 3.56, 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)-2,2-dimethylpropane-1-sulfonyl chloride is sourced from PubChem (CID 83233942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).