[2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium

C22H19O3S+ — CID 164747236

IUPAC[2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium
SMILESCC(=O)COC(=O)c1ccccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19O3S/c1-17(23)16-25-22(24)20-14-8-9-15-21(20)26(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15H,16H2,1H3/q+1
InChIKeyHSIDOQJEFNQKAG-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.53
Rot. Bonds6

About [2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium

[2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium (PubChem CID 164747236) has the molecular formula C22H19O3S+ and a molecular weight of 363.46 g/mol. Its IUPAC name is [2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium
PubChem CID164747236
Molecular FormulaC22H19O3S+
Molecular Weight363.46 g/mol
Exact Mass363.10
IUPAC Name[2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium
SMILESCC(=O)COC(=O)c1ccccc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19O3S/c1-17(23)16-25-22(24)20-14-8-9-15-21(20)26(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15H,16H2,1H3/q+1
InChIKeyHSIDOQJEFNQKAG-UHFFFAOYSA-N
XLogP4.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxycarbonylphenyl)-diphenylsulfanium
CID 164746764
2-oxopropyl 2-(2-cyanophenyl)benzoate
CID 7520288
(2-ethoxycarbonylphenyl)-diethylsulfanium
CID 164747505
2-oxopropyl 1-phenylpyrazole-4-carboxylate
CID 55425880
anthracene;bis(bis(2-oxopropyl) benzene-1,3-dicarboxylate)
CID 174799198
2-oxopropyl 2-bromo-2-phenylacetate
CID 102432807
2-oxopropyl 2-[(2-cyanoacetyl)amino]benzoate
CID 168522820
CID 172688243
CID 172688243
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
2-oxopropyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581641
2-oxopropyl 2-(5-formylfuran-2-yl)benzoate
CID 169334646

Frequently Asked Questions

What is the IUPAC name of [2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium?
The IUPAC name of [2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium (CID 164747236) is [2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium.
What is the SMILES notation for [2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium?
The canonical SMILES for [2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium is CC(=O)COC(=O)c1ccccc1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium?
The InChIKey is HSIDOQJEFNQKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19O3S/c1-17(23)16-25-22(24)20-14-8-9-15-21(20)26(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15H,16H2,1H3/q+1.
What are the key properties of [2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium?
[2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium has a molecular weight of 363.46 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-oxopropoxycarbonyl)phenyl]-diphenylsulfanium is sourced from PubChem (CID 164747236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).