tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-ethoxyethoxy)phenyl]sulfanium

C58H39BF28O6S — CID 139829703

IUPACtetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-ethoxyethoxy)phenyl]sulfanium
SMILESCCOCCOc1ccccc1[S+](c1ccccc1OCCOCC)c1ccccc1OCCOCC.Fc1c(F)c(F)c(C(F)(F)F)c([B-](c2c(F)c(F)c(F)c(F)c2C(F)(F)F)(c2c(F)c(F)c(F)c(F)c2C(F)(F)F)c2c(F)c(F)c(F)c(F)c2C(F)(F)F)c1F
InChIInChI=1S/C30H39O6S.C28BF28/c1-4-31-19-22-34-25-13-7-10-16-28(25)37(29-17-11-8-14-26(29)35-23-20-32-5-2)30-18-12-9-15-27(30)36-24-21-33-6-3;30-9-1(25(46,47)48)5(13(34)21(42)17(9)38)29(6-2(26(49,50)51)10(31)18(39)22(43)14(6)35,7-3(27(52,53)54)11(32)19(40)23(44)15(7)36)8-4(28(55,56)57)12(33)20(41)24(45)16(8)37/h7-18H,4-6,19-24H2,1-3H3;/q+1;-1
InChIKeyFYYAMWPJZSNHEX-UHFFFAOYSA-N
MW1406.77 g/mol
LogP15.39
Rot. Bonds22

About tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-ethoxyethoxy)phenyl]sulfanium

tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-ethoxyethoxy)phenyl]sulfanium (PubChem CID 139829703) has the molecular formula C58H39BF28O6S and a molecular weight of 1406.77 g/mol. Its IUPAC name is tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-ethoxyethoxy)phenyl]sulfanium.

Molecular Properties

Compound Nametetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-ethoxyethoxy)phenyl]sulfanium
PubChem CID139829703
Molecular FormulaC58H39BF28O6S
Molecular Weight1406.77 g/mol
Exact Mass1406.21
IUPAC Nametetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-ethoxyethoxy)phenyl]sulfanium
SMILESCCOCCOc1ccccc1[S+](c1ccccc1OCCOCC)c1ccccc1OCCOCC.Fc1c(F)c(F)c(C(F)(F)F)c([B-](c2c(F)c(F)c(F)c(F)c2C(F)(F)F)(c2c(F)c(F)c(F)c(F)c2C(F)(F)F)c2c(F)c(F)c(F)c(F)c2C(F)(F)F)c1F
InChIInChI=1S/C30H39O6S.C28BF28/c1-4-31-19-22-34-25-13-7-10-16-28(25)37(29-17-11-8-14-26(29)35-23-20-32-5-2)30-18-12-9-15-27(30)36-24-21-33-6-3;30-9-1(25(46,47)48)5(13(34)21(42)17(9)38)29(6-2(26(49,50)51)10(31)18(39)22(43)14(6)35,7-3(27(52,53)54)11(32)19(40)23(44)15(7)36)8-4(28(55,56)57)12(33)20(41)24(45)16(8)37/h7-18H,4-6,19-24H2,1-3H3;/q+1;-1
InChIKeyFYYAMWPJZSNHEX-UHFFFAOYSA-N
XLogP15.39
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001406.77
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-ethoxyethoxy)phenyl]sulfanium with MolForge

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Related Compounds

1-[4-[4-(Trifluoromethyl)phenoxy]phenoxy]-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene
CID 19987038
1-[4-[3-(Trifluoromethyl)phenoxy]phenoxy]-2-[2-[4-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]sulfonylbenzene
CID 19987042
1-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonyl-2-(2,2,2-trifluoroethoxy)benzene
CID 21099394
[4-[4-Bis(4-methylphenyl)sulfoniophenoxy]phenyl]-bis(4-methylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863624
(4-Octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 22728563
Bis(4-methoxyphenyl)-phenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23132943
(2-Butoxyphenyl)-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 23132965
(3-Methoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23133143
[4-[(2-Methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23133162
(2-Butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23133183
(4-Methoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23133212
(4-Butoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23133216

Frequently Asked Questions

What is the IUPAC name of tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-ethoxyethoxy)phenyl]sulfanium?
The IUPAC name of tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-ethoxyethoxy)phenyl]sulfanium (CID 139829703) is tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-ethoxyethoxy)phenyl]sulfanium.
What is the SMILES notation for tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-ethoxyethoxy)phenyl]sulfanium?
The canonical SMILES for tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-ethoxyethoxy)phenyl]sulfanium is CCOCCOc1ccccc1[S+](c1ccccc1OCCOCC)c1ccccc1OCCOCC.Fc1c(F)c(F)c(C(F)(F)F)c([B-](c2c(F)c(F)c(F)c(F)c2C(F)(F)F)(c2c(F)c(F)c(F)c(F)c2C(F)(F)F)c2c(F)c(F)c(F)c(F)c2C(F)(F)F)c1F.
What is the InChIKey of tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-ethoxyethoxy)phenyl]sulfanium?
The InChIKey is FYYAMWPJZSNHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39O6S.C28BF28/c1-4-31-19-22-34-25-13-7-10-16-28(25)37(29-17-11-8-14-26(29)35-23-20-32-5-2)30-18-12-9-15-27(30)36-24-21-33-6-3;30-9-1(25(46,47)48)5(13(34)21(42)17(9)38)29(6-2(26(49,50)51)10(31)18(39)22(43)14(6)35,7-3(27(52,53)54)11(32)19(40)23(44)15(7)36)8-4(28(55,56)57)12(33)20(41)24(45)16(8)37/h7-18H,4-6,19-24H2,1-3H3;/q+1;-1.
What are the key properties of tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-ethoxyethoxy)phenyl]sulfanium?
tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-ethoxyethoxy)phenyl]sulfanium has a molecular weight of 1406.77 g/mol, XLogP of 15.39, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-ethoxyethoxy)phenyl]sulfanium is sourced from PubChem (CID 139829703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).