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

C56H35BF28O6S — CID 139829860

IUPACbis[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
SMILESCOCCOCCOc1ccccc1[S+](c1ccccc1)c1ccccc1OCCOCCOC.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/C28BF28.C28H35O6S/c30-9-1(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;1-29-16-18-31-20-22-33-25-12-6-8-14-27(25)35(24-10-4-3-5-11-24)28-15-9-7-13-26(28)34-23-21-32-19-17-30-2/h;3-15H,16-23H2,1-2H3/q-1;+1
InChIKeyJIWFWLYBBMEBGS-UHFFFAOYSA-N
MW1378.71 g/mol
LogP14.23
Rot. Bonds21

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

bis[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide (PubChem CID 139829860) has the molecular formula C56H35BF28O6S and a molecular weight of 1378.71 g/mol. Its IUPAC name is bis[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namebis[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
PubChem CID139829860
Molecular FormulaC56H35BF28O6S
Molecular Weight1378.71 g/mol
Exact Mass1378.18
IUPAC Namebis[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
SMILESCOCCOCCOc1ccccc1[S+](c1ccccc1)c1ccccc1OCCOCCOC.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/C28BF28.C28H35O6S/c30-9-1(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;1-29-16-18-31-20-22-33-25-12-6-8-14-27(25)35(24-10-4-3-5-11-24)28-15-9-7-13-26(28)34-23-21-32-19-17-30-2/h;3-15H,16-23H2,1-2H3/q-1;+1
InChIKeyJIWFWLYBBMEBGS-UHFFFAOYSA-N
XLogP14.23
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001378.71
LogP ≤ 514.23
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-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The IUPAC name of bis[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide (CID 139829860) is bis[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for bis[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for bis[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide is COCCOCCOc1ccccc1[S+](c1ccccc1)c1ccccc1OCCOCCOC.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-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The InChIKey is JIWFWLYBBMEBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28BF28.C28H35O6S/c30-9-1(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;1-29-16-18-31-20-22-33-25-12-6-8-14-27(25)35(24-10-4-3-5-11-24)28-15-9-7-13-26(28)34-23-21-32-19-17-30-2/h;3-15H,16-23H2,1-2H3/q-1;+1.
What are the key properties of bis[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
bis[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide has a molecular weight of 1378.71 g/mol, XLogP of 14.23, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139829860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).