[4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium

C23H20BrO2S+ — CID 156684194

IUPAC[4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium
SMILESC=C(OC(=O)C(C)Br)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H20BrO2S/c1-17(24)23(25)26-18(2)19-13-15-22(16-14-19)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,2H2,1H3/q+1
InChIKeyOLOSBJRJIVDUKS-UHFFFAOYSA-N
MW440.38 g/mol
LogP6.08
Rot. Bonds6

About [4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium

[4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium (PubChem CID 156684194) has the molecular formula C23H20BrO2S+ and a molecular weight of 440.38 g/mol. Its IUPAC name is [4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium
PubChem CID156684194
Molecular FormulaC23H20BrO2S+
Molecular Weight440.38 g/mol
Exact Mass439.04
IUPAC Name[4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium
SMILESC=C(OC(=O)C(C)Br)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H20BrO2S/c1-17(24)23(25)26-18(2)19-13-15-22(16-14-19)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,2H2,1H3/q+1
InChIKeyOLOSBJRJIVDUKS-UHFFFAOYSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.38
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium
CID 156684251
[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156683901
[4-[1-(2-bromopropanoyloxy)cyclopentyl]phenyl]-diphenylsulfanium
CID 156683837
[4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 156684081
[2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684033
[4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium
CID 156684178
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
bis(1-phenylethenyl) propanedioate
CID 89421618
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
ethyl 1-phenylethenyl carbonate
CID 10081285
benzhydryl (2S)-2-bromopropanoate
CID 124603852
1-phenylethenyl 2-chloroacetate
CID 13032777

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium (CID 156684194) is [4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium is C=C(OC(=O)C(C)Br)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium?
The InChIKey is OLOSBJRJIVDUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrO2S/c1-17(24)23(25)26-18(2)19-13-15-22(16-14-19)27(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17H,2H2,1H3/q+1.
What are the key properties of [4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium?
[4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium has a molecular weight of 440.38 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 156684194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).