[4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium

C22H20BrO2S+ — CID 156684140

IUPAC[4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium
SMILESO=C(CCCBr)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20BrO2S/c23-17-7-12-22(24)25-18-13-15-21(16-14-18)26(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-16H,7,12,17H2/q+1
InChIKeyQQBXUCYLXKXIRV-UHFFFAOYSA-N
MW428.37 g/mol
LogP5.86
Rot. Bonds7

About [4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium

[4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium (PubChem CID 156684140) has the molecular formula C22H20BrO2S+ and a molecular weight of 428.37 g/mol. Its IUPAC name is [4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium
PubChem CID156684140
Molecular FormulaC22H20BrO2S+
Molecular Weight428.37 g/mol
Exact Mass427.04
IUPAC Name[4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium
SMILESO=C(CCCBr)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H20BrO2S/c23-17-7-12-22(24)25-18-13-15-21(16-14-18)26(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-16H,7,12,17H2/q+1
InChIKeyQQBXUCYLXKXIRV-UHFFFAOYSA-N
XLogP5.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 55.86
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': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(4-bromobutanoyloxy)phenyl]-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

naphthalen-2-yl 4-bromobutanoate
CID 532375
diphenyl nonanedioate
CID 18428919
(4-formylphenyl) 4-bromobutanoate
CID 162787582
[4-[6-(2-iodopropanoyloxy)hexanoyloxy]phenyl]-diphenylsulfanium
CID 156684099
benzyl 4-(12-bromododecanoyloxy)benzoate
CID 139781199
(4-cyanophenyl) 4-bromobutanoate
CID 532372
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
phenyl 4-fluorobutanoate
CID 58272686
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
phenyl 4-aminobutanoate
CID 54753951
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium?
The IUPAC name of [4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium (CID 156684140) is [4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium is O=C(CCCBr)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium?
The InChIKey is QQBXUCYLXKXIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrO2S/c23-17-7-12-22(24)25-18-13-15-21(16-14-18)26(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-16H,7,12,17H2/q+1.
What are the key properties of [4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium?
[4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium has a molecular weight of 428.37 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromobutanoyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 156684140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).