benzyl sulfate;4-(1,3-dihydro-2-benzothiophen-2-ium-2-yl)phenol

C21H20O5S2 — CID 159077011

IUPACbenzyl sulfate;4-(1,3-dihydro-2-benzothiophen-2-ium-2-yl)phenol
SMILESO=S(=O)([O-])OCc1ccccc1.Oc1ccc([S+]2Cc3ccccc3C2)cc1
InChIInChI=1S/C14H12OS.C7H8O4S/c15-13-5-7-14(8-6-13)16-9-11-3-1-2-4-12(11)10-16;8-12(9,10)11-6-7-4-2-1-3-5-7/h1-8H,9-10H2;1-5H,6H2,(H,8,9,10)
InChIKeyKAJLWQIAVCSBMV-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.75
Rot. Bonds4

About benzyl sulfate;4-(1,3-dihydro-2-benzothiophen-2-ium-2-yl)phenol

benzyl sulfate;4-(1,3-dihydro-2-benzothiophen-2-ium-2-yl)phenol (PubChem CID 159077011) has the molecular formula C21H20O5S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is benzyl sulfate;4-(1,3-dihydro-2-benzothiophen-2-ium-2-yl)phenol.

Molecular Properties

Compound Namebenzyl sulfate;4-(1,3-dihydro-2-benzothiophen-2-ium-2-yl)phenol
PubChem CID159077011
Molecular FormulaC21H20O5S2
Molecular Weight416.52 g/mol
Exact Mass416.08
IUPAC Namebenzyl sulfate;4-(1,3-dihydro-2-benzothiophen-2-ium-2-yl)phenol
SMILESO=S(=O)([O-])OCc1ccccc1.Oc1ccc([S+]2Cc3ccccc3C2)cc1
InChIInChI=1S/C14H12OS.C7H8O4S/c15-13-5-7-14(8-6-13)16-9-11-3-1-2-4-12(11)10-16;8-12(9,10)11-6-7-4-2-1-3-5-7/h1-8H,9-10H2;1-5H,6H2,(H,8,9,10)
InChIKeyKAJLWQIAVCSBMV-UHFFFAOYSA-N
XLogP3.75
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.75
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'}

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Related Compounds

benzyl sulfate;triphenylsulfanium
CID 88922485
benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium
CID 157101968
benzyl hydrogen sulfate
CID 20818
CID 158339073
CID 158339073
benzyl-(4-hydroxyphenyl)-methylsulfanium;2-phenylethyl sulfate
CID 158233410
benzyl hydroxy sulfate
CID 174960485
disodium;phenol;sulfonatooxy sulfate
CID 174961086
disodium;phenylmethoxymethylbenzene;sulfate
CID 70513406
ethyl-oxo-phenylmethoxy-sulfanylidene-λ6-sulfane
CID 139915926
benzyl-(4-hydroxyphenyl)-methylsulfanium;naphthalen-1-ylmethyl sulfate
CID 161046977
benzyl-(4-hydroxyphenyl)-methylsulfanium;thiophen-2-ylmethyl sulfate
CID 161221700
phenylmethoxysulfonylmethanesulfonic acid
CID 86632337

Frequently Asked Questions

What is the IUPAC name of benzyl sulfate;4-(1,3-dihydro-2-benzothiophen-2-ium-2-yl)phenol?
The IUPAC name of benzyl sulfate;4-(1,3-dihydro-2-benzothiophen-2-ium-2-yl)phenol (CID 159077011) is benzyl sulfate;4-(1,3-dihydro-2-benzothiophen-2-ium-2-yl)phenol.
What is the SMILES notation for benzyl sulfate;4-(1,3-dihydro-2-benzothiophen-2-ium-2-yl)phenol?
The canonical SMILES for benzyl sulfate;4-(1,3-dihydro-2-benzothiophen-2-ium-2-yl)phenol is O=S(=O)([O-])OCc1ccccc1.Oc1ccc([S+]2Cc3ccccc3C2)cc1.
What is the InChIKey of benzyl sulfate;4-(1,3-dihydro-2-benzothiophen-2-ium-2-yl)phenol?
The InChIKey is KAJLWQIAVCSBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS.C7H8O4S/c15-13-5-7-14(8-6-13)16-9-11-3-1-2-4-12(11)10-16;8-12(9,10)11-6-7-4-2-1-3-5-7/h1-8H,9-10H2;1-5H,6H2,(H,8,9,10).
What are the key properties of benzyl sulfate;4-(1,3-dihydro-2-benzothiophen-2-ium-2-yl)phenol?
benzyl sulfate;4-(1,3-dihydro-2-benzothiophen-2-ium-2-yl)phenol has a molecular weight of 416.52 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl sulfate;4-(1,3-dihydro-2-benzothiophen-2-ium-2-yl)phenol is sourced from PubChem (CID 159077011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).