3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride

C11H14BrClO3S — CID 83134690

IUPAC3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride
SMILESCc1cc(OCC(C)CS(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C11H14BrClO3S/c1-8(7-17(13,14)15)6-16-10-3-4-11(12)9(2)5-10/h3-5,8H,6-7H2,1-2H3
InChIKeyFVINQRIYCJILKH-UHFFFAOYSA-N
MW341.65 g/mol
LogP3.34
Rot. Bonds5

About 3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride

3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride (PubChem CID 83134690) has the molecular formula C11H14BrClO3S and a molecular weight of 341.65 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride
PubChem CID83134690
Molecular FormulaC11H14BrClO3S
Molecular Weight341.65 g/mol
Exact Mass339.95
IUPAC Name3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride
SMILESCc1cc(OCC(C)CS(=O)(=O)Cl)ccc1Br
InChIInChI=1S/C11H14BrClO3S/c1-8(7-17(13,14)15)6-16-10-3-4-11(12)9(2)5-10/h3-5,8H,6-7H2,1-2H3
InChIKeyFVINQRIYCJILKH-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropane-1-sulfonyl chloride
CID 102715052
(2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol
CID 106933180
3-(3-bromo-5-fluorophenoxy)-2-methylpropane-1-sulfonyl chloride
CID 81326102
2-methyl-4-(2-methylbutoxy)benzenesulfonyl chloride
CID 82911652
3-(3-bromo-4-fluorophenoxy)-2-methylpropane-1-sulfonamide
CID 83234776
1-bromo-4-(2,2-diethoxyethoxy)-2-methylbenzene
CID 83141135
2-(4-bromo-3-methylphenoxy)ethanesulfonamide
CID 83135088
3-(3-bromo-5-nitrophenoxy)-2-methylpropane-1-sulfonyl chloride
CID 103589524
4-[(2R)-3-(4-bromo-3-methylphenoxy)-2-methylpropyl]piperidine
CID 170321096
1-bromo-2-methyl-4-(3-methylsulfonylpropoxy)benzene
CID 81301844
3-[(5-fluoro-3-pyridinyl)oxy]-2-methylpropane-1-sulfonyl chloride
CID 165492974
1-bromo-2-methyl-4-(2-phenoxyethoxy)benzene
CID 83133442

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride?
The IUPAC name of 3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride (CID 83134690) is 3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride.
What is the SMILES notation for 3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride?
The canonical SMILES for 3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride is Cc1cc(OCC(C)CS(=O)(=O)Cl)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride?
The InChIKey is FVINQRIYCJILKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO3S/c1-8(7-17(13,14)15)6-16-10-3-4-11(12)9(2)5-10/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride?
3-(4-bromo-3-methylphenoxy)-2-methylpropane-1-sulfonyl chloride has a molecular weight of 341.65 g/mol, XLogP of 3.34, 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-methylphenoxy)-2-methylpropane-1-sulfonyl chloride is sourced from PubChem (CID 83134690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).