benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate

C28H26O6S2 — CID 161263082

IUPACbenzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate
SMILESC[S+](Cc1ccccc1)c1ccc(O)cc1.O=C(c1ccccc1)C(OS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C14H12O5S.C14H14OS/c15-13(11-7-3-1-4-8-11)14(19-20(16,17)18)12-9-5-2-6-10-12;1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14/h1-10,14H,(H,16,17,18);2-10H,11H2,1H3
InChIKeyVCUWRBTUPHNADW-UHFFFAOYSA-N
MW522.64 g/mol
LogP5.29
Rot. Bonds8

About benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate

benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate (PubChem CID 161263082) has the molecular formula C28H26O6S2 and a molecular weight of 522.64 g/mol. Its IUPAC name is benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate.

Molecular Properties

Compound Namebenzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate
PubChem CID161263082
Molecular FormulaC28H26O6S2
Molecular Weight522.64 g/mol
Exact Mass522.12
IUPAC Namebenzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate
SMILESC[S+](Cc1ccccc1)c1ccc(O)cc1.O=C(c1ccccc1)C(OS(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C14H12O5S.C14H14OS/c15-13(11-7-3-1-4-8-11)14(19-20(16,17)18)12-9-5-2-6-10-12;1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14/h1-10,14H,(H,16,17,18);2-10H,11H2,1H3
InChIKeyVCUWRBTUPHNADW-UHFFFAOYSA-N
XLogP5.29
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate?
The IUPAC name of benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate (CID 161263082) is benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate.
What is the SMILES notation for benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate?
The canonical SMILES for benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate is C[S+](Cc1ccccc1)c1ccc(O)cc1.O=C(c1ccccc1)C(OS(=O)(=O)[O-])c1ccccc1.
What is the InChIKey of benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate?
The InChIKey is VCUWRBTUPHNADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S.C14H14OS/c15-13(11-7-3-1-4-8-11)14(19-20(16,17)18)12-9-5-2-6-10-12;1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14/h1-10,14H,(H,16,17,18);2-10H,11H2,1H3.
What are the key properties of benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate?
benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate has a molecular weight of 522.64 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate is sourced from PubChem (CID 161263082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).