3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride

C11H11BrClF3O4S — CID 102715052

IUPAC3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride
SMILESCC(COc1ccc(OC(F)(F)F)c(Br)c1)CS(=O)(=O)Cl
InChIInChI=1S/C11H11BrClF3O4S/c1-7(6-21(13,17)18)5-19-8-2-3-10(9(12)4-8)20-11(14,15)16/h2-4,7H,5-6H2,1H3
InChIKeyASIHLXSIKIKGBG-UHFFFAOYSA-N
MW411.62 g/mol
LogP3.93
Rot. Bonds6

About 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride

3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride (PubChem CID 102715052) has the molecular formula C11H11BrClF3O4S and a molecular weight of 411.62 g/mol. Its IUPAC name is 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride
PubChem CID102715052
Molecular FormulaC11H11BrClF3O4S
Molecular Weight411.62 g/mol
Exact Mass409.92
IUPAC Name3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride
SMILESCC(COc1ccc(OC(F)(F)F)c(Br)c1)CS(=O)(=O)Cl
InChIInChI=1S/C11H11BrClF3O4S/c1-7(6-21(13,17)18)5-19-8-2-3-10(9(12)4-8)20-11(14,15)16/h2-4,7H,5-6H2,1H3
InChIKeyASIHLXSIKIKGBG-UHFFFAOYSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.62
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-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

3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride
CID 83134690
N-[3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropyl]cyclopropanamine
CID 102714913
3-(3-bromo-4-fluorophenoxy)-2-methylpropane-1-sulfonamide
CID 83234776
2-bromo-4-[2-(bromomethyl)pentoxy]-1-(trifluoromethoxy)benzene
CID 102714406
2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene
CID 102714644
3-(3-bromo-5-fluorophenoxy)-2-methylpropane-1-sulfonyl chloride
CID 81326102
2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568
(3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548217
(3S)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548218
N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine
CID 102715012
1-[3-bromo-4-(trifluoromethoxy)phenoxy]-3-(cyclopropylamino)propan-2-ol
CID 102714373
3-[3-bromo-4-(trifluoromethoxy)phenoxy]propan-1-ol
CID 102674553

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride?
The IUPAC name of 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride (CID 102715052) is 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride.
What is the SMILES notation for 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride?
The canonical SMILES for 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride is CC(COc1ccc(OC(F)(F)F)c(Br)c1)CS(=O)(=O)Cl.
What is the InChIKey of 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride?
The InChIKey is ASIHLXSIKIKGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClF3O4S/c1-7(6-21(13,17)18)5-19-8-2-3-10(9(12)4-8)20-11(14,15)16/h2-4,7H,5-6H2,1H3.
What are the key properties of 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride?
3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride has a molecular weight of 411.62 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride is sourced from PubChem (CID 102715052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).