benzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate

C17H18F4O5S2 — CID 159955648

IUPACbenzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate
SMILESC[S+](Cc1ccccc1)c1ccc(O)cc1.O=S(=O)([O-])OCC(F)(F)C(F)F
InChIInChI=1S/C14H14OS.C3H4F4O4S/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;4-2(5)3(6,7)1-11-12(8,9)10/h2-10H,11H2,1H3;2H,1H2,(H,8,9,10)
InChIKeyOCRGZWUVPUKJFS-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.56
Rot. Bonds7

About benzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate

benzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate (PubChem CID 159955648) has the molecular formula C17H18F4O5S2 and a molecular weight of 442.45 g/mol. Its IUPAC name is benzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate.

Molecular Properties

Compound Namebenzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate
PubChem CID159955648
Molecular FormulaC17H18F4O5S2
Molecular Weight442.45 g/mol
Exact Mass442.05
IUPAC Namebenzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate
SMILESC[S+](Cc1ccccc1)c1ccc(O)cc1.O=S(=O)([O-])OCC(F)(F)C(F)F
InChIInChI=1S/C14H14OS.C3H4F4O4S/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;4-2(5)3(6,7)1-11-12(8,9)10/h2-10H,11H2,1H3;2H,1H2,(H,8,9,10)
InChIKeyOCRGZWUVPUKJFS-UHFFFAOYSA-N
XLogP3.56
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.56
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': 'Perfluorinated_chain', '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;thiophen-2-ylmethyl sulfate
CID 161221700
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-(4-hydroxyphenyl)-methylsulfanium;(5-methyl-2-propan-2-ylcyclohexyl) sulfate
CID 159733271
benzyl sulfate;(4-hydroxyphenyl)-methyl-phenacylsulfanium
CID 157101968
(4-hydroxyphenyl)-methyl-[(2-methylphenyl)methyl]sulfanium;trifluoromethanesulfonate
CID 87629763
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate
CID 172680983
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate
CID 172723789
1,1-difluoro-2-[4-[(4-hydroxyphenyl)-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594518
benzyl sulfate;triphenylsulfanium
CID 88922485

Frequently Asked Questions

What is the IUPAC name of benzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate?
The IUPAC name of benzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate (CID 159955648) is benzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate.
What is the SMILES notation for benzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate?
The canonical SMILES for benzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate is C[S+](Cc1ccccc1)c1ccc(O)cc1.O=S(=O)([O-])OCC(F)(F)C(F)F.
What is the InChIKey of benzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate?
The InChIKey is OCRGZWUVPUKJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS.C3H4F4O4S/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(15)8-10-14;4-2(5)3(6,7)1-11-12(8,9)10/h2-10H,11H2,1H3;2H,1H2,(H,8,9,10).
What are the key properties of benzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate?
benzyl-(4-hydroxyphenyl)-methylsulfanium;2,2,3,3-tetrafluoropropyl sulfate has a molecular weight of 442.45 g/mol, XLogP of 3.56, 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;2,2,3,3-tetrafluoropropyl sulfate is sourced from PubChem (CID 159955648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).