[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate

C23H18BrO3S+ — CID 156684135

IUPAC[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1
InChIInChI=1S/C23H18BrO3S/c1-23(2,24)22(26)27-15-11-13-16(14-12-15)28-19-9-5-3-7-17(19)21(25)18-8-4-6-10-20(18)28/h3-14H,1-2H3/q+1
InChIKeyHUUZIVZQIUZHRJ-UHFFFAOYSA-N
MW454.37 g/mol
LogP6.17
Rot. Bonds3

About [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate

[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate (PubChem CID 156684135) has the molecular formula C23H18BrO3S+ and a molecular weight of 454.37 g/mol. Its IUPAC name is [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate
PubChem CID156684135
Molecular FormulaC23H18BrO3S+
Molecular Weight454.37 g/mol
Exact Mass453.02
IUPAC Name[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1
InChIInChI=1S/C23H18BrO3S/c1-23(2,24)22(26)27-15-11-13-16(14-12-15)28-19-9-5-3-7-17(19)21(25)18-8-4-6-10-20(18)28/h3-14H,1-2H3/q+1
InChIKeyHUUZIVZQIUZHRJ-UHFFFAOYSA-N
XLogP6.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 56.17
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

10-[4-[(2-methylpropan-2-yl)oxy]phenyl]thioxanthen-10-ium-9-one
CID 140644207
10-(4-phenoxyphenyl)thioxanthen-10-ium-9-one
CID 21111712
(4-dibenzothiophen-5-ium-5-ylphenyl) 2,3-dimethylbut-2-enoate
CID 171591109
(4-benzoylphenyl) 2-bromo-2-methylpropanoate
CID 59741508
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-(4-hydroxyphenyl)-phenylsulfanium
CID 156684040
bis[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium;(3-dibenzothiophen-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate;[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate;(3-phenoxathiin-10-ium-10-ylphenyl) 2-bromo-2-methylpropanoate;(3-thianthren-5-ium-5-ylphenyl) 2-bromo-2-methylpropanoate
CID 158028514
(4-dibenzothiophen-5-ium-5-ylphenyl) 4-iodobutanoate
CID 156684329
[4-(2-bromo-2-methylpropanoyl)oxyphenyl]-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-phenylsulfanium
CID 156683866
[4-[1,2,2-tris[4-(2-bromo-2-methylpropanoyl)oxyphenyl]ethyl]phenyl] 2-bromo-2-methylpropanoate
CID 140527532
[2-(2-bromo-2-methylpropanoyl)oxyphenyl] 2-bromo-2-methylpropanoate
CID 101006572
2-methylpent-3-yn-2-yl 2-(4-dibenzothiophen-5-ium-5-ylphenoxy)acetate
CID 169051231
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] 2-bromo-2-methylpropanoate
CID 101191413

Frequently Asked Questions

What is the IUPAC name of [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate?
The IUPAC name of [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate (CID 156684135) is [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)Oc1ccc(-[s+]2c3ccccc3c(=O)c3ccccc32)cc1.
What is the InChIKey of [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate?
The InChIKey is HUUZIVZQIUZHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrO3S/c1-23(2,24)22(26)27-15-11-13-16(14-12-15)28-19-9-5-3-7-17(19)21(25)18-8-4-6-10-20(18)28/h3-14H,1-2H3/q+1.
What are the key properties of [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate?
[4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate has a molecular weight of 454.37 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9-oxothioxanthen-10-ium-10-yl)phenyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 156684135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).