benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate

C25H24O5S2 — CID 161046977

IUPACbenzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate
SMILESC[S+](Cc1ccccc1)c1ccc(O)cc1.O=S(=O)([O-])OCc1cccc2ccccc12
InChIInChI=1S/C14H14OS.C11H10O4S/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;12-16(13,14)15-8-10-6-3-5-9-4-1-2-7-11(9)10/h2-10H,11H2,1H3;1-7H,8H2,(H,12,13,14)
InChIKeyUBPXGWVOLNATNZ-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.02
Rot. Bonds6

About benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate

benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate (PubChem CID 161046977) has the molecular formula C25H24O5S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate.

Molecular Properties

Compound Namebenzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate
PubChem CID161046977
Molecular FormulaC25H24O5S2
Molecular Weight468.60 g/mol
Exact Mass468.11
IUPAC Namebenzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate
SMILESC[S+](Cc1ccccc1)c1ccc(O)cc1.O=S(=O)([O-])OCc1cccc2ccccc12
InChIInChI=1S/C14H14OS.C11H10O4S/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;12-16(13,14)15-8-10-6-3-5-9-4-1-2-7-11(9)10/h2-10H,11H2,1H3;1-7H,8H2,(H,12,13,14)
InChIKeyUBPXGWVOLNATNZ-UHFFFAOYSA-N
XLogP5.02
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.02
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;naphthalen-1-ylmethyl 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;2-phenylethyl sulfate
CID 158233410
benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate
CID 161221700
(4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium chloride
CID 18959076
benzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate
CID 159955648
hexafluoroantimony(1-);(4-hydroxyphenyl)-methyl-(naphthalen-1-ylmethyl)sulfanium
CID 19969039
benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-methyl-1-oxo-1-phenylpropan-2-yl) sulfate
CID 160941441
benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
CID 159733271
(4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate
CID 87629763
sodium naphthalen-1-ylmethyl hydrogen sulfate
CID 23620056
hydroxy-(naphthalen-1-ylmethoxy)-oxo-sulfanylidene-λ6-sulfane
CID 56625177
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate
CID 172680983
benzyl-(2-hydroxyphenyl)-methylsulfanium;4-methylbenzenesulfonate;naphthalene-1-sulfonate;triphenylsulfanium
CID 173001659

Frequently Asked Questions

What is the IUPAC name of benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate?
The IUPAC name of benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate (CID 161046977) is benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate.
What is the SMILES notation for benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate?
The canonical SMILES for benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate is C[S+](Cc1ccccc1)c1ccc(O)cc1.O=S(=O)([O-])OCc1cccc2ccccc12.
What is the InChIKey of benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate?
The InChIKey is UBPXGWVOLNATNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS.C11H10O4S/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;12-16(13,14)15-8-10-6-3-5-9-4-1-2-7-11(9)10/h2-10H,11H2,1H3;1-7H,8H2,(H,12,13,14).
What are the key properties of benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate?
benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate has a molecular weight of 468.60 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate is sourced from PubChem (CID 161046977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).