[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium

C21H17BrIO2S+ — CID 156683836

IUPAC[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium
SMILESCC(Br)(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H17BrIO2S/c1-21(22,23)20(24)25-16-12-14-19(15-13-16)26(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3/q+1
InChIKeyWBMILVOMSSVCFR-UHFFFAOYSA-N
MW540.24 g/mol
LogP6.23
Rot. Bonds5

About [4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium

[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium (PubChem CID 156683836) has the molecular formula C21H17BrIO2S+ and a molecular weight of 540.24 g/mol. Its IUPAC name is [4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium
PubChem CID156683836
Molecular FormulaC21H17BrIO2S+
Molecular Weight540.24 g/mol
Exact Mass538.92
IUPAC Name[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium
SMILESCC(Br)(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H17BrIO2S/c1-21(22,23)20(24)25-16-12-14-19(15-13-16)26(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3/q+1
InChIKeyWBMILVOMSSVCFR-UHFFFAOYSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.24
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium 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-hydroxyphenyl)-phenylsulfanium
CID 156684040
(4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium
CID 156684141
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 156683866
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 167388470
[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
CID 140635998
bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium
CID 167388503
[4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium
CID 156684299
[4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium
CID 156684140
bis(4-hydroxyphenyl)-phenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(4-hydroxyphenyl)sulfanium
CID 159429965

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium (CID 156683836) is [4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium is CC(Br)(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium?
The InChIKey is WBMILVOMSSVCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrIO2S/c1-21(22,23)20(24)25-16-12-14-19(15-13-16)26(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15H,1H3/q+1.
What are the key properties of [4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium?
[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium has a molecular weight of 540.24 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 156683836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).