tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]sulfanium tetrafluoroborate

C39H57BF4O12S — CID 139829823

IUPACtris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]sulfanium tetrafluoroborate
SMILESCOCCOCCOCCOc1ccccc1[S+](c1ccccc1OCCOCCOCCOC)c1ccccc1OCCOCCOCCOC.F[B-](F)(F)F
InChIInChI=1S/C39H57O12S.BF4/c1-40-16-19-43-22-25-46-28-31-49-34-10-4-7-13-37(34)52(38-14-8-5-11-35(38)50-32-29-47-26-23-44-20-17-41-2)39-15-9-6-12-36(39)51-33-30-48-27-24-45-21-18-42-3;2-1(3,4)5/h4-15H,16-33H2,1-3H3;/q+1;-1
InChIKeyBFYCGAROEKTZHX-UHFFFAOYSA-N
MW836.74 g/mol
LogP6.26
Rot. Bonds33

About tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]sulfanium tetrafluoroborate

tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]sulfanium tetrafluoroborate (PubChem CID 139829823) has the molecular formula C39H57BF4O12S and a molecular weight of 836.74 g/mol. Its IUPAC name is tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]sulfanium tetrafluoroborate.

Molecular Properties

Compound Nametris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]sulfanium tetrafluoroborate
PubChem CID139829823
Molecular FormulaC39H57BF4O12S
Molecular Weight836.74 g/mol
Exact Mass836.36
IUPAC Nametris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]sulfanium tetrafluoroborate
SMILESCOCCOCCOCCOc1ccccc1[S+](c1ccccc1OCCOCCOCCOC)c1ccccc1OCCOCCOCCOC.F[B-](F)(F)F
InChIInChI=1S/C39H57O12S.BF4/c1-40-16-19-43-22-25-46-28-31-49-34-10-4-7-13-37(34)52(38-14-8-5-11-35(38)50-32-29-47-26-23-44-20-17-41-2)39-15-9-6-12-36(39)51-33-30-48-27-24-45-21-18-42-3;2-1(3,4)5/h4-15H,16-33H2,1-3H3;/q+1;-1
InChIKeyBFYCGAROEKTZHX-UHFFFAOYSA-N
XLogP6.26
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.74
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis(2-chloro-3,4,5,6-tetrafluorophenyl)boranuide
CID 139829931
1-tert-butyl-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104567723
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]benzene
CID 102202030
[2-(2-ethoxyethoxy)phenyl]-diphenylsulfanium
CID 139829675
tris(2-butoxyphenyl)sulfanium
CID 87493432
methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086
1-fluoro-2-[3-(2-methoxyethoxy)propoxy]benzene
CID 103413941
[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 104559788
2-[2-(2-methoxyethoxy)ethoxy]benzenecarbothioamide
CID 43291229
ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 10448213
2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanamine
CID 104565556
1-(2-methoxyethoxy)-2-(trifluoromethyl)benzene
CID 25185445

Frequently Asked Questions

What is the IUPAC name of tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]sulfanium tetrafluoroborate?
The IUPAC name of tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]sulfanium tetrafluoroborate (CID 139829823) is tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]sulfanium tetrafluoroborate.
What is the SMILES notation for tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]sulfanium tetrafluoroborate?
The canonical SMILES for tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]sulfanium tetrafluoroborate is COCCOCCOCCOc1ccccc1[S+](c1ccccc1OCCOCCOCCOC)c1ccccc1OCCOCCOCCOC.F[B-](F)(F)F.
What is the InChIKey of tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]sulfanium tetrafluoroborate?
The InChIKey is BFYCGAROEKTZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57O12S.BF4/c1-40-16-19-43-22-25-46-28-31-49-34-10-4-7-13-37(34)52(38-14-8-5-11-35(38)50-32-29-47-26-23-44-20-17-41-2)39-15-9-6-12-36(39)51-33-30-48-27-24-45-21-18-42-3;2-1(3,4)5/h4-15H,16-33H2,1-3H3;/q+1;-1.
What are the key properties of tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]sulfanium tetrafluoroborate?
tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]sulfanium tetrafluoroborate has a molecular weight of 836.74 g/mol, XLogP of 6.26, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]sulfanium tetrafluoroborate is sourced from PubChem (CID 139829823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).