[4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

C25H24BrO5S+ — CID 156684081

IUPAC[4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC(Br)C(=O)OCCOC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H24BrO5S/c1-19(26)25(28)30-17-16-29-24(27)18-31-20-12-14-23(15-13-20)32(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19H,16-18H2,1H3/q+1
InChIKeyXXKVGGLLKBIVNJ-UHFFFAOYSA-N
MW516.43 g/mol
LogP5.03
Rot. Bonds10

About [4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium

[4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (PubChem CID 156684081) has the molecular formula C25H24BrO5S+ and a molecular weight of 516.43 g/mol. Its IUPAC name is [4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
PubChem CID156684081
Molecular FormulaC25H24BrO5S+
Molecular Weight516.43 g/mol
Exact Mass515.05
IUPAC Name[4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
SMILESCC(Br)C(=O)OCCOC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H24BrO5S/c1-19(26)25(28)30-17-16-29-24(27)18-31-20-12-14-23(15-13-20)32(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19H,16-18H2,1H3/q+1
InChIKeyXXKVGGLLKBIVNJ-UHFFFAOYSA-N
XLogP5.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 156683914
(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium
CID 156684251
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
[4-[3-(dimethylamino)-2-oxopropoxy]phenyl]-diphenylsulfanium
CID 58491353
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782
diphenyl-[4-(2-propan-2-yloxyethoxy)phenyl]sulfanium
CID 59584286
2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate
CID 156683995
[4-[2-(2,2-difluoro-2-sulfoethoxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 154594595
2-phenoxyethyl 3-amino-2-methylpropanoate
CID 62671141
[3-(2-bromopropanoyloxy)phenyl]-diphenylsulfanium
CID 156683901
[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
[4-[2-(1,1-difluoro-1-sulfopropan-2-yl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 157134999

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium (CID 156684081) is [4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is CC(Br)C(=O)OCCOC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
The InChIKey is XXKVGGLLKBIVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrO5S/c1-19(26)25(28)30-17-16-29-24(27)18-31-20-12-14-23(15-13-20)32(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,19H,16-18H2,1H3/q+1.
What are the key properties of [4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium?
[4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium has a molecular weight of 516.43 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 156684081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).