bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide

C58H39BF28O6S — CID 139829664

IUPACbis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
SMILESCCOCCOCCOc1ccccc1[S+](c1ccccc1)c1ccccc1OCCOCCOCC.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/c1-3-31-18-20-33-22-24-35-27-14-8-10-16-29(27)37(26-12-6-5-7-13-26)30-17-11-9-15-28(30)36-25-23-34-21-19-32-4-2;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/h5-17H,3-4,18-25H2,1-2H3;/q+1;-1
InChIKeyBCDUHLOZIHZNGJ-UHFFFAOYSA-N
MW1406.77 g/mol
LogP15.01
Rot. Bonds23

About bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide

bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide (PubChem CID 139829664) has the molecular formula C58H39BF28O6S and a molecular weight of 1406.77 g/mol. Its IUPAC name is bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namebis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
PubChem CID139829664
Molecular FormulaC58H39BF28O6S
Molecular Weight1406.77 g/mol
Exact Mass1406.21
IUPAC Namebis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
SMILESCCOCCOCCOc1ccccc1[S+](c1ccccc1)c1ccccc1OCCOCCOCC.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/c1-3-31-18-20-33-22-24-35-27-14-8-10-16-29(27)37(26-12-6-5-7-13-26)30-17-11-9-15-28(30)36-25-23-34-21-19-32-4-2;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/h5-17H,3-4,18-25H2,1-2H3;/q+1;-1
InChIKeyBCDUHLOZIHZNGJ-UHFFFAOYSA-N
XLogP15.01
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001406.77
LogP ≤ 515.01
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'}

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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 bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The IUPAC name of bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide (CID 139829664) is bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide is CCOCCOCCOc1ccccc1[S+](c1ccccc1)c1ccccc1OCCOCCOCC.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 bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The InChIKey is BCDUHLOZIHZNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39O6S.C28BF28/c1-3-31-18-20-33-22-24-35-27-14-8-10-16-29(27)37(26-12-6-5-7-13-26)30-17-11-9-15-28(30)36-25-23-34-21-19-32-4-2;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/h5-17H,3-4,18-25H2,1-2H3;/q+1;-1.
What are the key properties of bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide has a molecular weight of 1406.77 g/mol, XLogP of 15.01, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-(2-ethoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139829664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).