benzyl sulfate;triphenylsulfanium

C25H22O4S2 — CID 88922485

IUPACbenzyl sulfate;triphenylsulfanium
SMILESO=S(=O)([O-])OCc1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H8O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-12(9,10)11-6-7-4-2-1-3-5-7/h1-15H;1-5H,6H2,(H,8,9,10)/q+1;/p-1
InChIKeyJGBWUEBJKWOZTK-UHFFFAOYSA-M
MW450.58 g/mol
LogP5.45
Rot. Bonds6

About benzyl sulfate;triphenylsulfanium

benzyl sulfate;triphenylsulfanium (PubChem CID 88922485) has the molecular formula C25H22O4S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is benzyl sulfate;triphenylsulfanium.

Molecular Properties

Compound Namebenzyl sulfate;triphenylsulfanium
PubChem CID88922485
Molecular FormulaC25H22O4S2
Molecular Weight450.58 g/mol
Exact Mass450.10
IUPAC Namebenzyl sulfate;triphenylsulfanium
SMILESO=S(=O)([O-])OCc1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H8O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-12(9,10)11-6-7-4-2-1-3-5-7/h1-15H;1-5H,6H2,(H,8,9,10)/q+1;/p-1
InChIKeyJGBWUEBJKWOZTK-UHFFFAOYSA-M
XLogP5.45
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl sulfate;triphenylsulfanium?
The IUPAC name of benzyl sulfate;triphenylsulfanium (CID 88922485) is benzyl sulfate;triphenylsulfanium.
What is the SMILES notation for benzyl sulfate;triphenylsulfanium?
The canonical SMILES for benzyl sulfate;triphenylsulfanium is O=S(=O)([O-])OCc1ccccc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl sulfate;triphenylsulfanium?
The InChIKey is JGBWUEBJKWOZTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C7H8O4S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;8-12(9,10)11-6-7-4-2-1-3-5-7/h1-15H;1-5H,6H2,(H,8,9,10)/q+1;/p-1.
What are the key properties of benzyl sulfate;triphenylsulfanium?
benzyl sulfate;triphenylsulfanium has a molecular weight of 450.58 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl sulfate;triphenylsulfanium is sourced from PubChem (CID 88922485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).