2-[4-(10-oxothianthren-5-ium-5-yl)phenoxy]ethyl 2-bromo-2-methylpropanoate

C24H22BrO4S2+ — CID 156684227

IUPAC2-[4-(10-oxothianthren-5-ium-5-yl)phenoxy]ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCOc1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1
InChIInChI=1S/C24H22BrO4S2/c1-24(2,25)23(26)29-16-15-28-17-11-13-18(14-12-17)30-19-7-3-5-9-21(19)31(27)22-10-6-4-8-20(22)30/h3-14H,15-16H2,1-2H3/q+1
InChIKeyNXEBCXRUTMUMFJ-UHFFFAOYSA-N
MW518.47 g/mol
LogP5.36
Rot. Bonds6

About 2-[4-(10-oxothianthren-5-ium-5-yl)phenoxy]ethyl 2-bromo-2-methylpropanoate

2-[4-(10-oxothianthren-5-ium-5-yl)phenoxy]ethyl 2-bromo-2-methylpropanoate (PubChem CID 156684227) has the molecular formula C24H22BrO4S2+ and a molecular weight of 518.47 g/mol. Its IUPAC name is 2-[4-(10-oxothianthren-5-ium-5-yl)phenoxy]ethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name2-[4-(10-oxothianthren-5-ium-5-yl)phenoxy]ethyl 2-bromo-2-methylpropanoate
PubChem CID156684227
Molecular FormulaC24H22BrO4S2+
Molecular Weight518.47 g/mol
Exact Mass517.01
IUPAC Name2-[4-(10-oxothianthren-5-ium-5-yl)phenoxy]ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCCOc1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1
InChIInChI=1S/C24H22BrO4S2/c1-24(2,25)23(26)29-16-15-28-17-11-13-18(14-12-17)30-19-7-3-5-9-21(19)31(27)22-10-6-4-8-20(22)30/h3-14H,15-16H2,1-2H3/q+1
InChIKeyNXEBCXRUTMUMFJ-UHFFFAOYSA-N
XLogP5.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[4-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]phenoxy]ethyl 2-bromo-2-methylpropanoate
CID 101196736
11-(4-benzoylphenoxy)undecyl 2-bromo-2-methylpropanoate
CID 153483732
2-[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-5-methylphenoxy]ethyl 2-bromo-2-methylpropanoate
CID 138751500
2-(4-sulfamoylphenoxy)ethyl 2-methyl-2-phenylpropanoate
CID 8568254
2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654615
2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate
CID 138497302
2-(4-triphenylsilylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654620
[3-[2-[4-[2-[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxyethoxy]phenoxy]ethoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
CID 102257747
2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate
CID 58711530
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 90102187
5-(4-propoxyphenyl)thianthren-5-ium bromide
CID 87311940
2-[[(1R,2R,11R,12R)-17-[2-(2-bromo-2-methylpropanoyl)oxyethoxy]-1,2-dimethyl-10,13-dioxo-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaen-6-yl]oxy]ethyl 2-bromo-2-methylpropanoate
CID 122392157

Frequently Asked Questions

What is the IUPAC name of 2-[4-(10-oxothianthren-5-ium-5-yl)phenoxy]ethyl 2-bromo-2-methylpropanoate?
The IUPAC name of 2-[4-(10-oxothianthren-5-ium-5-yl)phenoxy]ethyl 2-bromo-2-methylpropanoate (CID 156684227) is 2-[4-(10-oxothianthren-5-ium-5-yl)phenoxy]ethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 2-[4-(10-oxothianthren-5-ium-5-yl)phenoxy]ethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 2-[4-(10-oxothianthren-5-ium-5-yl)phenoxy]ethyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCCOc1ccc([S+]2c3ccccc3S(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[4-(10-oxothianthren-5-ium-5-yl)phenoxy]ethyl 2-bromo-2-methylpropanoate?
The InChIKey is NXEBCXRUTMUMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrO4S2/c1-24(2,25)23(26)29-16-15-28-17-11-13-18(14-12-17)30-19-7-3-5-9-21(19)31(27)22-10-6-4-8-20(22)30/h3-14H,15-16H2,1-2H3/q+1.
What are the key properties of 2-[4-(10-oxothianthren-5-ium-5-yl)phenoxy]ethyl 2-bromo-2-methylpropanoate?
2-[4-(10-oxothianthren-5-ium-5-yl)phenoxy]ethyl 2-bromo-2-methylpropanoate has a molecular weight of 518.47 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10-oxothianthren-5-ium-5-yl)phenoxy]ethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 156684227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).