benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate

C19H20O5S3 — CID 161221700

IUPACbenzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate
SMILESC[S+](Cc1ccccc1)c1ccc(O)cc1.O=S(=O)([O-])OCc1cccs1
InChIInChI=1S/C14H14OS.C5H6O4S2/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;6-11(7,8)9-4-5-2-1-3-10-5/h2-10H,11H2,1H3;1-3H,4H2,(H,6,7,8)
InChIKeyUXPGSGBEXFDRMV-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.92
Rot. Bonds6

About benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate

benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate (PubChem CID 161221700) has the molecular formula C19H20O5S3 and a molecular weight of 424.57 g/mol. Its IUPAC name is benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate.

Molecular Properties

Compound Namebenzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate
PubChem CID161221700
Molecular FormulaC19H20O5S3
Molecular Weight424.57 g/mol
Exact Mass424.05
IUPAC Namebenzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate
SMILESC[S+](Cc1ccccc1)c1ccc(O)cc1.O=S(=O)([O-])OCc1cccs1
InChIInChI=1S/C14H14OS.C5H6O4S2/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;6-11(7,8)9-4-5-2-1-3-10-5/h2-10H,11H2,1H3;1-3H,4H2,(H,6,7,8)
InChIKeyUXPGSGBEXFDRMV-UHFFFAOYSA-N
XLogP3.92
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.92
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;naphthalen-1-ylmethyl sulfate
CID 161046977
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 sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium
CID 157101968
benzyl-(4-hydroxyphenyl)-methylsulfanium;(2-oxo-1,2-diphenylethyl) sulfate
CID 161263082
benzyl-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
CID 159733271
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate
CID 172680983
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate
CID 172723789
bis(4-hydroxyphenyl)-methylsulfanium;methyl sulfate
CID 157225413
N-ethyl-4-hydroxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61437625
O-(thiophen-2-ylmethyl) 4-hydroxybenzenecarbothioate
CID 173450161

Frequently Asked Questions

What is the IUPAC name of benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate?
The IUPAC name of benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate (CID 161221700) is benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate.
What is the SMILES notation for benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate?
The canonical SMILES for benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate is C[S+](Cc1ccccc1)c1ccc(O)cc1.O=S(=O)([O-])OCc1cccs1.
What is the InChIKey of benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate?
The InChIKey is UXPGSGBEXFDRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS.C5H6O4S2/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;6-11(7,8)9-4-5-2-1-3-10-5/h2-10H,11H2,1H3;1-3H,4H2,(H,6,7,8).
What are the key properties of benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate?
benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate has a molecular weight of 424.57 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate is sourced from PubChem (CID 161221700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).