benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate

C24H26O6S2 — CID 160941441

IUPACbenzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate
SMILESCC(C)(OS(=O)(=O)[O-])C(=O)c1ccccc1.C[S+](Cc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C14H14OS.C10H12O5S/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;1-10(2,15-16(12,13)14)9(11)8-6-4-3-5-7-8/h2-10H,11H2,1H3;3-7H,1-2H3,(H,12,13,14)
InChIKeySUODHIBJCRXSBF-UHFFFAOYSA-N
MW474.60 g/mol
LogP4.32
Rot. Bonds7

About benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate

benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate (PubChem CID 160941441) has the molecular formula C24H26O6S2 and a molecular weight of 474.60 g/mol. Its IUPAC name is benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate.

Molecular Properties

Compound Namebenzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate
PubChem CID160941441
Molecular FormulaC24H26O6S2
Molecular Weight474.60 g/mol
Exact Mass474.12
IUPAC Namebenzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate
SMILESCC(C)(OS(=O)(=O)[O-])C(=O)c1ccccc1.C[S+](Cc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C14H14OS.C10H12O5S/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;1-10(2,15-16(12,13)14)9(11)8-6-4-3-5-7-8/h2-10H,11H2,1H3;3-7H,1-2H3,(H,12,13,14)
InChIKeySUODHIBJCRXSBF-UHFFFAOYSA-N
XLogP4.32
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.32
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-oxo-1,2-diphenylethyl) sulfate
CID 161263082
benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate
CID 158233410
benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium
CID 157101968
benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate
CID 161221700
benzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate
CID 159955648
benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate
CID 161046977
benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
CID 159733271
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate
CID 172680983
(4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate
CID 87629763
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate
CID 172723789
bis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate
CID 157225413
(4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate
CID 159214011

Frequently Asked Questions

What is the IUPAC name of benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate?
The IUPAC name of benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate (CID 160941441) is benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate.
What is the SMILES notation for benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate?
The canonical SMILES for benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate is CC(C)(OS(=O)(=O)[O-])C(=O)c1ccccc1.C[S+](Cc1ccccc1)c1ccc(O)cc1.
What is the InChIKey of benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate?
The InChIKey is SUODHIBJCRXSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS.C10H12O5S/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;1-10(2,15-16(12,13)14)9(11)8-6-4-3-5-7-8/h2-10H,11H2,1H3;3-7H,1-2H3,(H,12,13,14).
What are the key properties of benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate?
benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate has a molecular weight of 474.60 g/mol, XLogP of 4.32, 7 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-methyl-1-oxo-1-phenylpropan-2-yl) sulfate is sourced from PubChem (CID 160941441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).