benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium

C22H22O6S2 — CID 157101968

IUPACbenzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium
SMILESC[S+](CC(=O)c1ccccc1)c1ccc(O)cc1.O=S(=O)([O-])OCc1ccccc1
InChIInChI=1S/C15H14O2S.C7H8O4S/c1-18(14-9-7-13(16)8-10-14)11-15(17)12-5-3-2-4-6-12;8-12(9,10)11-6-7-4-2-1-3-5-7/h2-10H,11H2,1H3;1-5H,6H2,(H,8,9,10)
InChIKeyAFWFRNKOHYBKDL-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.55
Rot. Bonds7

About benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium

benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium (PubChem CID 157101968) has the molecular formula C22H22O6S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium.

Molecular Properties

Compound Namebenzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium
PubChem CID157101968
Molecular FormulaC22H22O6S2
Molecular Weight446.55 g/mol
Exact Mass446.09
IUPAC Namebenzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium
SMILESC[S+](CC(=O)c1ccccc1)c1ccc(O)cc1.O=S(=O)([O-])OCc1ccccc1
InChIInChI=1S/C15H14O2S.C7H8O4S/c1-18(14-9-7-13(16)8-10-14)11-15(17)12-5-3-2-4-6-12;8-12(9,10)11-6-7-4-2-1-3-5-7/h2-10H,11H2,1H3;1-5H,6H2,(H,8,9,10)
InChIKeyAFWFRNKOHYBKDL-UHFFFAOYSA-N
XLogP3.55
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.55
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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Related Compounds

benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate
CID 158233410
benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate
CID 160941441
benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate
CID 161046977
benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate
CID 161221700
benzyl sulfate;triphenylsulfanium
CID 88922485
benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate
CID 161263082
benzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate
CID 159955648
benzyl sulfate;4-(1,3-dihydro-2-benzothiophen-2-ium-2-yl)phenol
CID 159077011
benzyl-[2-(3-methoxybutoxy)-2-oxoethyl]-methylsulfanium;benzyl sulfate
CID 160865690
bis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate
CID 157225413
ethyl-oxo-phenylmethoxy-sulfanylidene-λ6-sulfane
CID 139915926
benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
CID 159733271

Frequently Asked Questions

What is the IUPAC name of benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium?
The IUPAC name of benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium (CID 157101968) is benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium.
What is the SMILES notation for benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium?
The canonical SMILES for benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium is C[S+](CC(=O)c1ccccc1)c1ccc(O)cc1.O=S(=O)([O-])OCc1ccccc1.
What is the InChIKey of benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium?
The InChIKey is AFWFRNKOHYBKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S.C7H8O4S/c1-18(14-9-7-13(16)8-10-14)11-15(17)12-5-3-2-4-6-12;8-12(9,10)11-6-7-4-2-1-3-5-7/h2-10H,11H2,1H3;1-5H,6H2,(H,8,9,10).
What are the key properties of benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium?
benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium has a molecular weight of 446.55 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium is sourced from PubChem (CID 157101968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).