[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium

C23H21O3S+ — CID 140635998

IUPAC[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
SMILESCC(C)C(=O)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21O3S/c1-17(2)22(24)23(25)26-18-13-15-21(16-14-18)27(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17H,1-2H3/q+1
InChIKeyXNLWVFUODCRJLT-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.91
Rot. Bonds6

About [4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium

[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium (PubChem CID 140635998) has the molecular formula C23H21O3S+ and a molecular weight of 377.49 g/mol. Its IUPAC name is [4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
PubChem CID140635998
Molecular FormulaC23H21O3S+
Molecular Weight377.49 g/mol
Exact Mass377.12
IUPAC Name[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium
SMILESCC(C)C(=O)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H21O3S/c1-17(2)22(24)23(25)26-18-13-15-21(16-14-18)27(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17H,1-2H3/q+1
InChIKeyXNLWVFUODCRJLT-UHFFFAOYSA-N
XLogP4.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-methylbut-2-enoyl]oxyphenyl]-diphenylsulfanium
CID 167388328
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
CID 156684160
[4-[4-(2-methylprop-2-enoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 154009554
bis[4-(2-iodoprop-2-enoyloxy)phenyl]-phenylsulfanium
CID 167388503
[4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 167388470
(4-bromophenyl)-[4-(2-bromopropanoyloxy)phenyl]-phenylsulfanium
CID 156684251
[4-[4-(3-methylbut-1-en-2-yl)naphthalene-1-carbonyl]oxyphenyl]-diphenylsulfanium
CID 163488897
[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium;methyl sulfate
CID 175695890
(4-tert-butylphenyl)-[4-(2-iodopropanoyloxy)phenyl]-phenylsulfanium
CID 156684240
(4-acetyloxyphenyl)-diphenylsulfanium;diphenyl-[4-[(E)-prop-1-enoxy]phenyl]sulfanium
CID 167628772
[4-(2-bromo-2-iodopropanoyl)oxyphenyl]-diphenylsulfanium
CID 156683836
(4-chlorophenyl)-[4-(2-iodo-2-methylpropanoyl)oxyphenyl]-phenylsulfanium
CID 156684141

Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium?
The IUPAC name of [4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium (CID 140635998) is [4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium?
The canonical SMILES for [4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium is CC(C)C(=O)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium?
The InChIKey is XNLWVFUODCRJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21O3S/c1-17(2)22(24)23(25)26-18-13-15-21(16-14-18)27(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17H,1-2H3/q+1.
What are the key properties of [4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium?
[4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium has a molecular weight of 377.49 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-2-oxobutanoyl)oxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 140635998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).