(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium

C21H17Br2O2S+ — CID 156684251

IUPAC(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium
SMILESCC(Br)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17Br2O2S/c1-15(22)21(24)25-17-9-13-20(14-10-17)26(18-5-3-2-4-6-18)19-11-7-16(23)8-12-19/h2-15H,1H3/q+1
InChIKeyWRAUVDLPKFGYAD-UHFFFAOYSA-N
MW493.24 g/mol
LogP6.23
Rot. Bonds5

About (4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium

(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium (PubChem CID 156684251) has the molecular formula C21H17Br2O2S+ and a molecular weight of 493.24 g/mol. Its IUPAC name is (4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium.

Molecular Properties

Compound Name(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium
PubChem CID156684251
Molecular FormulaC21H17Br2O2S+
Molecular Weight493.24 g/mol
Exact Mass490.93
IUPAC Name(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium
SMILESCC(Br)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H17Br2O2S/c1-15(22)21(24)25-17-9-13-20(14-10-17)26(18-5-3-2-4-6-18)19-11-7-16(23)8-12-19/h2-15H,1H3/q+1
InChIKeyWRAUVDLPKFGYAD-UHFFFAOYSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.24
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium
CID 156684178
[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156683901
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
CID 140635998
[2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684033
[4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 156684081
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
[4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium
CID 156684194
(3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684258
[4-[1,1-bis[4-(2-bromopropanoyloxy)phenyl]ethyl]phenyl] 2-bromopropanoate
CID 87221824
[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 167388470

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium?
The IUPAC name of (4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium (CID 156684251) is (4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium.
What is the SMILES notation for (4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium?
The canonical SMILES for (4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium is CC(Br)C(=O)Oc1ccc([S+](c2ccccc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium?
The InChIKey is WRAUVDLPKFGYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2O2S/c1-15(22)21(24)25-17-9-13-20(14-10-17)26(18-5-3-2-4-6-18)19-11-7-16(23)8-12-19/h2-15H,1H3/q+1.
What are the key properties of (4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium?
(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium has a molecular weight of 493.24 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-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium is sourced from PubChem (CID 156684251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).