4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate

C25H37BrO6S — CID 160653771

IUPAC4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1Br.Cc1ccc(S(=O)(=O)OCCC(C)(C)O)cc1
InChIInChI=1S/C13H19BrO2.C12H18O4S/c1-9-7-11(8-10(2)12(9)14)16-6-5-13(3,4)15;1-10-4-6-11(7-5-10)17(14,15)16-9-8-12(2,3)13/h7-8,15H,5-6H2,1-4H3;4-7,13H,8-9H2,1-3H3
InChIKeyRKTRYSMZUXGIAV-UHFFFAOYSA-N
MW545.54 g/mol
LogP5.47
Rot. Bonds9

About 4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate

4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate (PubChem CID 160653771) has the molecular formula C25H37BrO6S and a molecular weight of 545.54 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate
PubChem CID160653771
Molecular FormulaC25H37BrO6S
Molecular Weight545.54 g/mol
Exact Mass544.15
IUPAC Name4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1Br.Cc1ccc(S(=O)(=O)OCCC(C)(C)O)cc1
InChIInChI=1S/C13H19BrO2.C12H18O4S/c1-9-7-11(8-10(2)12(9)14)16-6-5-13(3,4)15;1-10-4-6-11(7-5-10)17(14,15)16-9-8-12(2,3)13/h7-8,15H,5-6H2,1-4H3;4-7,13H,8-9H2,1-3H3
InChIKeyRKTRYSMZUXGIAV-UHFFFAOYSA-N
XLogP5.47
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate with MolForge

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Related Compounds

2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate
CID 86645449
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
(3-hydroxy-3-methyl-4-phenoxybutyl) 4-methylbenzenesulfonate
CID 88733247
[3-methoxy-3-methyl-5-(4-methylphenyl)sulfonyloxypentyl] 4-methylbenzenesulfonate
CID 146296864
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate
CID 144959689
[5-[[(1E)-1-ethoxyimino-2,3-dihydroinden-5-yl]oxy]-3,3-dimethylpentyl] 4-methylbenzenesulfonate
CID 118492134
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
[2-methyl-4-(4-methylphenyl)sulfonyloxybutan-2-yl] piperidine-4-carboxylate
CID 87995700
(5-ethyl-5-methylheptyl) 4-methylbenzenesulfonate
CID 20578043
[3-methyl-3-(4-propylsulfonylphenoxy)butyl] 4-methylbenzenesulfonate
CID 139639337
[2-(3,6-dibromopyridazin-4-yl)-2-methylpropyl] 4-methylbenzenesulfonate
CID 14349846

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate?
The IUPAC name of 4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate (CID 160653771) is 4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate?
The canonical SMILES for 4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate is Cc1cc(OCCC(C)(C)O)cc(C)c1Br.Cc1ccc(S(=O)(=O)OCCC(C)(C)O)cc1.
What is the InChIKey of 4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate?
The InChIKey is RKTRYSMZUXGIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2.C12H18O4S/c1-9-7-11(8-10(2)12(9)14)16-6-5-13(3,4)15;1-10-4-6-11(7-5-10)17(14,15)16-9-8-12(2,3)13/h7-8,15H,5-6H2,1-4H3;4-7,13H,8-9H2,1-3H3.
What are the key properties of 4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate?
4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate has a molecular weight of 545.54 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylphenoxy)-2-methylbutan-2-ol;(3-hydroxy-3-methylbutyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 160653771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).