[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium

C21H18BrO2S+ — CID 156683901

IUPAC[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
SMILESCC(Br)C(=O)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H18BrO2S/c1-16(22)21(23)24-17-9-8-14-20(15-17)25(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-16H,1H3/q+1
InChIKeyVAKOJFXMIUWYNX-UHFFFAOYSA-N
MW414.34 g/mol
LogP5.47
Rot. Bonds5

About [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium

[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium (PubChem CID 156683901) has the molecular formula C21H18BrO2S+ and a molecular weight of 414.34 g/mol. Its IUPAC name is [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
PubChem CID156683901
Molecular FormulaC21H18BrO2S+
Molecular Weight414.34 g/mol
Exact Mass413.02
IUPAC Name[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
SMILESCC(Br)C(=O)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C21H18BrO2S/c1-16(22)21(23)24-17-9-8-14-20(15-17)25(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-16H,1H3/q+1
InChIKeyVAKOJFXMIUWYNX-UHFFFAOYSA-N
XLogP5.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.47
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-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium
CID 156684251
(3-chlorophenyl) 2-bromopropanoate
CID 87059196
[4-(2-bromopropanoyloxy)phenyl]-bis(4-methylphenyl)sulfanium
CID 156684178
[2-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684033
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
[3-[(Z)-3-carboxy-2,3-difluoroprop-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 163650936
(3-fluorophenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684258
diphenyl-[3-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464209
[4-[1-(2-bromopropanoyloxy)ethenyl]phenyl]-diphenylsulfanium
CID 156684194
[3-(difluoromethoxy)phenyl]-diphenylsulfanium
CID 176874096
phenyl 2-bromo-3-methylbutanoate
CID 11832060
(3-phenoxyphenyl) 2-methylpropanoate
CID 175210389

Frequently Asked Questions

What is the IUPAC name of [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium?
The IUPAC name of [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium (CID 156683901) is [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium is CC(Br)C(=O)Oc1cccc([S+](c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium?
The InChIKey is VAKOJFXMIUWYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrO2S/c1-16(22)21(23)24-17-9-8-14-20(15-17)25(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-16H,1H3/q+1.
What are the key properties of [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium?
[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium has a molecular weight of 414.34 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 156683901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).