[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium

C22H20BrO3S+ — CID 156684040

IUPAC[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium
SMILESCC(C)(Br)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C22H19BrO3S/c1-22(2,23)21(25)26-17-10-14-20(15-11-17)27(18-6-4-3-5-7-18)19-12-8-16(24)9-13-19/h3-15H,1-2H3/p+1
InChIKeyJIYCSMFDUAUIKT-UHFFFAOYSA-O
MW444.37 g/mol
LogP5.57
Rot. Bonds5

About [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium

[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium (PubChem CID 156684040) has the molecular formula C22H20BrO3S+ and a molecular weight of 444.37 g/mol. Its IUPAC name is [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium.

Molecular Properties

Compound Name[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium
PubChem CID156684040
Molecular FormulaC22H20BrO3S+
Molecular Weight444.37 g/mol
Exact Mass443.03
IUPAC Name[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium
SMILESCC(C)(Br)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C22H19BrO3S/c1-22(2,23)21(25)26-17-10-14-20(15-11-17)27(18-6-4-3-5-7-18)19-12-8-16(24)9-13-19/h3-15H,1-2H3/p+1
InChIKeyJIYCSMFDUAUIKT-UHFFFAOYSA-O
XLogP5.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium 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

[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 156683866
[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium
CID 156683836
bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium
CID 159429965
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
CID 101191413
(4-benzoylphenyl) 2-bromo-2-methylpropanoate
CID 59741508
(4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium
CID 156684141
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
bis(4-hydroxyphenyl)-phenylsulfanium
CID 14453763
[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 167388470
[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate
CID 156684135
[4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate
CID 140527532
[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
CID 140635998

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium?
The IUPAC name of [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium (CID 156684040) is [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium.
What is the SMILES notation for [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium?
The canonical SMILES for [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium is CC(C)(Br)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(O)cc2)cc1.
What is the InChIKey of [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium?
The InChIKey is JIYCSMFDUAUIKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19BrO3S/c1-22(2,23)21(25)26-17-10-14-20(15-11-17)27(18-6-4-3-5-7-18)19-12-8-16(24)9-13-19/h3-15H,1-2H3/p+1.
What are the key properties of [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium?
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium has a molecular weight of 444.37 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium is sourced from PubChem (CID 156684040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).