(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate

C22H18BrO3S+ — CID 156683926

IUPAC(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)Oc1cccc([S+]2c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C22H18BrO3S/c1-22(2,23)21(24)25-15-8-7-9-16(14-15)27-19-12-5-3-10-17(19)26-18-11-4-6-13-20(18)27/h3-14H,1-2H3/q+1
InChIKeyMLAHXLHSLVDLDM-UHFFFAOYSA-N
MW442.35 g/mol
LogP5.97
Rot. Bonds3

About (3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate

(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate (PubChem CID 156683926) has the molecular formula C22H18BrO3S+ and a molecular weight of 442.35 g/mol. Its IUPAC name is (3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate
PubChem CID156683926
Molecular FormulaC22H18BrO3S+
Molecular Weight442.35 g/mol
Exact Mass441.02
IUPAC Name(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)Oc1cccc([S+]2c3ccccc3Oc3ccccc32)c1
InChIInChI=1S/C22H18BrO3S/c1-22(2,23)21(24)25-15-8-7-9-16(14-15)27-19-12-5-3-10-17(19)26-18-11-4-6-13-20(18)27/h3-14H,1-2H3/q+1
InChIKeyMLAHXLHSLVDLDM-UHFFFAOYSA-N
XLogP5.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 55.97
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-Phenoxyphenoxathiine
CID 86023759
(3-Fluorophenyl)-[3-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium
CID 156683889
[4-(2-Bromopropanoyloxy)phenyl]-bis(4-fluorophenyl)sulfanium
CID 156683898
[4-(2-Bromopropanoyloxy)phenyl]-(3-fluorophenyl)-phenylsulfanium
CID 156683915
[3-(2-Bromo-2-methylpropanoyl)oxyphenyl]-(3,5-difluorophenyl)-phenylsulfanium
CID 156683922
[3-(2-Bromo-2-methylpropanoyl)oxyphenyl]-(3-fluorophenyl)-phenylsulfanium
CID 156683939
[4-(2,3-Dibromopropanoyloxy)-3-fluorophenyl]-diphenylsulfanium
CID 156684034
[4-(2-Bromopropanoyloxy)phenyl]-(3,5-difluorophenyl)-phenylsulfanium
CID 156684165
[4-(2-Bromo-2-methylpropanoyl)oxyphenyl]-(4-fluorophenyl)-phenylsulfanium
CID 156684193
[4-(2-Bromopropanoyloxy)phenyl]-(4-fluorophenyl)-phenylsulfanium
CID 156684334
[4-Fluoro-3-(2-iodo-2-methylpropanoyl)oxyphenyl]-diphenylsulfanium
CID 159944287
[4-Fluoro-3-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 167388324

Frequently Asked Questions

What is the IUPAC name of (3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate?
The IUPAC name of (3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate (CID 156683926) is (3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate.
What is the SMILES notation for (3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate?
The canonical SMILES for (3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)Oc1cccc([S+]2c3ccccc3Oc3ccccc32)c1.
What is the InChIKey of (3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate?
The InChIKey is MLAHXLHSLVDLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrO3S/c1-22(2,23)21(24)25-15-8-7-9-16(14-15)27-19-12-5-3-10-17(19)26-18-11-4-6-13-20(18)27/h3-14H,1-2H3/q+1.
What are the key properties of (3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate?
(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate has a molecular weight of 442.35 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate is sourced from PubChem (CID 156683926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).