benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate

C22H24O5S2 — CID 158233410

IUPACbenzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate
SMILESC[S+](Cc1ccccc1)c1ccc(O)cc1.O=S(=O)([O-])OCCc1ccccc1
InChIInChI=1S/C14H14OS.C8H10O4S/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;9-13(10,11)12-7-6-8-4-2-1-3-5-8/h2-10H,11H2,1H3;1-5H,6-7H2,(H,9,10,11)
InChIKeyGEQVSTSEKYDSLT-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.91
Rot. Bonds7

About benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate

benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate (PubChem CID 158233410) has the molecular formula C22H24O5S2 and a molecular weight of 432.56 g/mol. Its IUPAC name is benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate.

Molecular Properties

Compound Namebenzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate
PubChem CID158233410
Molecular FormulaC22H24O5S2
Molecular Weight432.56 g/mol
Exact Mass432.11
IUPAC Namebenzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate
SMILESC[S+](Cc1ccccc1)c1ccc(O)cc1.O=S(=O)([O-])OCCc1ccccc1
InChIInChI=1S/C14H14OS.C8H10O4S/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;9-13(10,11)12-7-6-8-4-2-1-3-5-8/h2-10H,11H2,1H3;1-5H,6-7H2,(H,9,10,11)
InChIKeyGEQVSTSEKYDSLT-UHFFFAOYSA-N
XLogP3.91
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.91
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'}

Analyze benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate
CID 161046977
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;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate
CID 160941441
benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate
CID 161263082
benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium
CID 157101968
benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
CID 159733271
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate
CID 172680983
(4-hydroxyphenyl)-(2-phenylethyl)sulfanium;methyl sulfate
CID 159214011
(4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate
CID 87629763
benzyl sulfate;triphenylsulfanium
CID 88922485
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate
CID 172723789

Frequently Asked Questions

What is the IUPAC name of benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate?
The IUPAC name of benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate (CID 158233410) is benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate.
What is the SMILES notation for benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate?
The canonical SMILES for benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate is C[S+](Cc1ccccc1)c1ccc(O)cc1.O=S(=O)([O-])OCCc1ccccc1.
What is the InChIKey of benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate?
The InChIKey is GEQVSTSEKYDSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS.C8H10O4S/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;9-13(10,11)12-7-6-8-4-2-1-3-5-8/h2-10H,11H2,1H3;1-5H,6-7H2,(H,9,10,11).
What are the key properties of benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate?
benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate has a molecular weight of 432.56 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate is sourced from PubChem (CID 158233410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).