1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate

C24H22BrO3S+ — CID 156683971

IUPAC1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate
SMILESCCC(OC(=O)C(C)Br)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C24H22BrO3S/c1-3-23(28-24(26)16(2)25)27-17-12-14-18(15-13-17)29-21-10-6-4-8-19(21)20-9-5-7-11-22(20)29/h4-16,23H,3H2,1-2H3/q+1
InChIKeyXGVRDEQJYNBSJE-UHFFFAOYSA-N
MW470.41 g/mol
LogP7.17
Rot. Bonds6

About 1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate

1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate (PubChem CID 156683971) has the molecular formula C24H22BrO3S+ and a molecular weight of 470.41 g/mol. Its IUPAC name is 1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate.

Molecular Properties

Compound Name1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate
PubChem CID156683971
Molecular FormulaC24H22BrO3S+
Molecular Weight470.41 g/mol
Exact Mass469.05
IUPAC Name1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate
SMILESCCC(OC(=O)C(C)Br)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C24H22BrO3S/c1-3-23(28-24(26)16(2)25)27-17-12-14-18(15-13-17)29-21-10-6-4-8-19(21)20-9-5-7-11-22(20)29/h4-16,23H,3H2,1-2H3/q+1
InChIKeyXGVRDEQJYNBSJE-UHFFFAOYSA-N
XLogP7.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-phenoxypentanamide
CID 173059765
(4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate
CID 171591109
10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one
CID 21111712
propan-2-yl (2S)-2-(4-phenylphenoxy)butanoate
CID 7672618
benzhydryl (2S)-2-bromopropanoate
CID 124603852
butan-2-yl 3-methyl-2-phenoxybutanoate
CID 166438385
1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate
CID 141012098
4-methyl-3-(4-phenylphenoxy)hexan-2-one
CID 67565039
2,8-bis[4-(1-ethoxyethoxy)phenoxy]-5-phenyldibenzothiophen-5-ium
CID 163489194
1-phenoxybutyl propanoate
CID 139884705
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate?
The IUPAC name of 1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate (CID 156683971) is 1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate.
What is the SMILES notation for 1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate?
The canonical SMILES for 1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate is CCC(OC(=O)C(C)Br)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate?
The InChIKey is XGVRDEQJYNBSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrO3S/c1-3-23(28-24(26)16(2)25)27-17-12-14-18(15-13-17)29-21-10-6-4-8-19(21)20-9-5-7-11-22(20)29/h4-16,23H,3H2,1-2H3/q+1.
What are the key properties of 1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate?
1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate has a molecular weight of 470.41 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-dibenzothiophen-5-ium-5-ylphenoxy)propyl 2-bromopropanoate is sourced from PubChem (CID 156683971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).