dimethyl(phenacyl)sulfanium;tetraphenylboranuide

C34H33BOS — CID 18982439

IUPACdimethyl(phenacyl)sulfanium;tetraphenylboranuide
SMILESC[S+](C)CC(=O)c1ccccc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C10H13OS/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-12(2)8-10(11)9-6-4-3-5-7-9/h1-20H;3-7H,8H2,1-2H3/q-1;+1
InChIKeyQTJPWINTKRQOOG-UHFFFAOYSA-N
MW500.52 g/mol
LogP4.81
Rot. Bonds7

About dimethyl(phenacyl)sulfanium;tetraphenylboranuide

dimethyl(phenacyl)sulfanium;tetraphenylboranuide (PubChem CID 18982439) has the molecular formula C34H33BOS and a molecular weight of 500.52 g/mol. Its IUPAC name is dimethyl(phenacyl)sulfanium;tetraphenylboranuide.

Molecular Properties

Compound Namedimethyl(phenacyl)sulfanium;tetraphenylboranuide
PubChem CID18982439
Molecular FormulaC34H33BOS
Molecular Weight500.52 g/mol
Exact Mass500.23
IUPAC Namedimethyl(phenacyl)sulfanium;tetraphenylboranuide
SMILESC[S+](C)CC(=O)c1ccccc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C10H13OS/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-12(2)8-10(11)9-6-4-3-5-7-9/h1-20H;3-7H,8H2,1-2H3/q-1;+1
InChIKeyQTJPWINTKRQOOG-UHFFFAOYSA-N
XLogP4.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl(phenacyl)sulfanium;tetraphenylboranuide?
The IUPAC name of dimethyl(phenacyl)sulfanium;tetraphenylboranuide (CID 18982439) is dimethyl(phenacyl)sulfanium;tetraphenylboranuide.
What is the SMILES notation for dimethyl(phenacyl)sulfanium;tetraphenylboranuide?
The canonical SMILES for dimethyl(phenacyl)sulfanium;tetraphenylboranuide is C[S+](C)CC(=O)c1ccccc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of dimethyl(phenacyl)sulfanium;tetraphenylboranuide?
The InChIKey is QTJPWINTKRQOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C10H13OS/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-12(2)8-10(11)9-6-4-3-5-7-9/h1-20H;3-7H,8H2,1-2H3/q-1;+1.
What are the key properties of dimethyl(phenacyl)sulfanium;tetraphenylboranuide?
dimethyl(phenacyl)sulfanium;tetraphenylboranuide has a molecular weight of 500.52 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(phenacyl)sulfanium;tetraphenylboranuide is sourced from PubChem (CID 18982439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).