tribenzylsulfanium perchlorate

C21H21ClO4S — CID 158591574

IUPACtribenzylsulfanium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(C[S+](Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C21H21S.ClHO4/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;2-1(3,4)5/h1-15H,16-18H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyHUMVBBSFDGBCKA-UHFFFAOYSA-M
MW404.92 g/mol
LogP0.45
Rot. Bonds6

About tribenzylsulfanium perchlorate

tribenzylsulfanium perchlorate (PubChem CID 158591574) has the molecular formula C21H21ClO4S and a molecular weight of 404.92 g/mol. Its IUPAC name is tribenzylsulfanium perchlorate.

Molecular Properties

Compound Nametribenzylsulfanium perchlorate
PubChem CID158591574
Molecular FormulaC21H21ClO4S
Molecular Weight404.92 g/mol
Exact Mass404.08
IUPAC Nametribenzylsulfanium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(C[S+](Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C21H21S.ClHO4/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;2-1(3,4)5/h1-15H,16-18H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyHUMVBBSFDGBCKA-UHFFFAOYSA-M
XLogP0.45
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl(diethyl)sulfanium hydroxide
CID 161058007
benzyl(diethyl)sulfanium chloride
CID 23454507
antimony(5+);dibenzyl(phenyl)sulfanium;hexafluoride
CID 170839039
CID 123173649
CID 123173649
dibenzyl(phenyl)sulfanium tetrafluoroborate
CID 19795269
benzyl(diphenyl)sulfanium tetrafluoroborate
CID 11485309
benzene;2-phenylethylbenzene
CID 18982764
phenyl(113C)methylbenzene
CID 11194569
sodium;methanolate;phenylmethanol
CID 70637518
phenylmethanol;tungsten
CID 166544439
potassium phenylmethanolate
CID 23672811
phenylmethanol;hydrate
CID 68812705

Frequently Asked Questions

What is the IUPAC name of tribenzylsulfanium perchlorate?
The IUPAC name of tribenzylsulfanium perchlorate (CID 158591574) is tribenzylsulfanium perchlorate.
What is the SMILES notation for tribenzylsulfanium perchlorate?
The canonical SMILES for tribenzylsulfanium perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(C[S+](Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of tribenzylsulfanium perchlorate?
The InChIKey is HUMVBBSFDGBCKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21S.ClHO4/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;2-1(3,4)5/h1-15H,16-18H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of tribenzylsulfanium perchlorate?
tribenzylsulfanium perchlorate has a molecular weight of 404.92 g/mol, XLogP of 0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzylsulfanium perchlorate is sourced from PubChem (CID 158591574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).