(4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate

C15H18O5S2 — CID 159214011

IUPAC(4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].Oc1ccc([SH+]CCc2ccccc2)cc1
InChIInChI=1S/C14H14OS.CH4O4S/c15-13-6-8-14(9-7-13)16-11-10-12-4-2-1-3-5-12;1-5-6(2,3)4/h1-9,15H,10-11H2;1H3,(H,2,3,4)
InChIKeyKQVNUUQWCLQKHZ-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.90
Rot. Bonds5

About (4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate

(4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate (PubChem CID 159214011) has the molecular formula C15H18O5S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate.

Molecular Properties

Compound Name(4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate
PubChem CID159214011
Molecular FormulaC15H18O5S2
Molecular Weight342.44 g/mol
Exact Mass342.06
IUPAC Name(4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate
SMILESCOS(=O)(=O)[O-].Oc1ccc([SH+]CCc2ccccc2)cc1
InChIInChI=1S/C14H14OS.CH4O4S/c15-13-6-8-14(9-7-13)16-11-10-12-4-2-1-3-5-12;1-5-6(2,3)4/h1-9,15H,10-11H2;1H3,(H,2,3,4)
InChIKeyKQVNUUQWCLQKHZ-UHFFFAOYSA-N
XLogP1.90
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxyphenyl)-(2-phenylethyl)sulfanium tetrafluoroborate
CID 139696087
benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate
CID 158233410
bis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate
CID 157225413
diethyl-(4-hydroxyphenyl)sulfanium;methyl sulfate
CID 158288076
4-hydroxy-N-(2-phenylethylsulfonyl)benzenesulfonamide
CID 167906551
methyl hydrogen sulfate;phenol
CID 174688864
disodium;phenol;sulfonatooxy sulfate
CID 174961086
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
phenol;4-phenylbutan-2-one
CID 160537429
(4-hydroxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 158624567
benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate
CID 160941441
N-[(4-hydroxyphenyl)methyl]-N-methoxy-3-phenylpropanamide
CID 71423606

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate?
The IUPAC name of (4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate (CID 159214011) is (4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate.
What is the SMILES notation for (4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate?
The canonical SMILES for (4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate is COS(=O)(=O)[O-].Oc1ccc([SH+]CCc2ccccc2)cc1.
What is the InChIKey of (4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate?
The InChIKey is KQVNUUQWCLQKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS.CH4O4S/c15-13-6-8-14(9-7-13)16-11-10-12-4-2-1-3-5-12;1-5-6(2,3)4/h1-9,15H,10-11H2;1H3,(H,2,3,4).
What are the key properties of (4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate?
(4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate has a molecular weight of 342.44 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate is sourced from PubChem (CID 159214011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).