2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate

C27H28BrO5S+ — CID 156683995

IUPAC2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCCOCCOCCOc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C27H28BrO5S/c1-20(28)27(29)33-19-17-31-15-14-30-16-18-32-21-10-12-22(13-11-21)34-25-8-4-2-6-23(25)24-7-3-5-9-26(24)34/h2-13,20H,14-19H2,1H3/q+1
InChIKeyHEMXGBBOLCAXCU-UHFFFAOYSA-N
MW544.49 g/mol
LogP6.47
Rot. Bonds12

About 2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate

2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate (PubChem CID 156683995) has the molecular formula C27H28BrO5S+ and a molecular weight of 544.49 g/mol. Its IUPAC name is 2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate.

Molecular Properties

Compound Name2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate
PubChem CID156683995
Molecular FormulaC27H28BrO5S+
Molecular Weight544.49 g/mol
Exact Mass543.08
IUPAC Name2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate
SMILESCC(Br)C(=O)OCCOCCOCCOc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C27H28BrO5S/c1-20(28)27(29)33-19-17-31-15-14-30-16-18-32-21-10-12-22(13-11-21)34-25-8-4-2-6-23(25)24-7-3-5-9-26(24)34/h2-13,20H,14-19H2,1H3/q+1
InChIKeyHEMXGBBOLCAXCU-UHFFFAOYSA-N
XLogP6.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.49
LogP ≤ 56.47
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

1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate
CID 156683971
[4-[2-[2-(2-bromopropanoyloxy)ethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 156684081
2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethyl 2-iodopropanoate;2-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-iodopropanoate;3-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-iodopropanoate;[4-[2-(2-iodo-2-methylpropanoyl)oxyethoxy]phenyl]-diphenylsulfanium;[4-[1-(2-iodo-2-methylpropanoyl)oxypropan-2-yloxy]phenyl]-diphenylsulfanium;[4-[3-(2-iodo-2-methylpropanoyl)oxypropoxy]phenyl]-diphenylsulfanium;[4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;[4-[3-[2-(2-iodopropanoyloxy)ethoxy]-3-oxopropoxy]phenyl]-diphenylsulfanium;[4-[2-(2-iodopropanoyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 160555544
2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 164746435
[4-[2-[2-[2-(2-iodopropanoyloxy)ethoxy]ethoxy]ethoxy]phenyl]-diphenylsulfanium
CID 156683914
diphenyl-[4-[2-[2-[2-(2,4,6-triiodophenoxy)ethoxy]ethoxy]ethoxy]phenyl]sulfanium;diphenyl-[4-[2-[2-(2,4,6-triiodophenoxy)ethoxy]ethoxy]phenyl]sulfanium;diphenyl-[4-[3-(2,4,6-triiodophenoxy)propoxy]phenyl]sulfanium;5-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]dibenzothiophen-5-ium;5-[4-[1-(2,4,6-triiodophenoxy)propan-2-yloxy]phenyl]dibenzothiophen-5-ium
CID 161341979
2-phenanthren-2-yloxyethyl 2-methylpropanoate
CID 130451688
2-phenoxyethyl 2-aminopropanoate
CID 61301873
2-(5-oxo-2,2-diphenyl-1,3-dioxolan-4-yl)ethyl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
CID 140655484
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
2-phenoxyethyl 3-amino-2-methylpropanoate
CID 62671141
2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 153491025

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate?
The IUPAC name of 2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate (CID 156683995) is 2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate.
What is the SMILES notation for 2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate?
The canonical SMILES for 2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate is CC(Br)C(=O)OCCOCCOCCOc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate?
The InChIKey is HEMXGBBOLCAXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrO5S/c1-20(28)27(29)33-19-17-31-15-14-30-16-18-32-21-10-12-22(13-11-21)34-25-8-4-2-6-23(25)24-7-3-5-9-26(24)34/h2-13,20H,14-19H2,1H3/q+1.
What are the key properties of 2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate?
2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate has a molecular weight of 544.49 g/mol, XLogP of 6.47, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-dibenzothiophen-5-ium-5-ylphenoxy)ethoxy]ethoxy]ethyl 2-bromopropanoate is sourced from PubChem (CID 156683995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).