[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide

C58H31BF28O4S — CID 139829597

IUPAC[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
SMILESFc1c(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.c1ccc(OCCOCCOCCOc2ccccc2[S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H31O4S.C28BF28/c1-4-12-26(13-5-1)33-24-22-31-20-21-32-23-25-34-29-18-10-11-19-30(29)35(27-14-6-2-7-15-27)28-16-8-3-9-17-28;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/h1-19H,20-25H2;/q+1;-1
InChIKeyFHOAVGOZFIBRHL-UHFFFAOYSA-N
MW1366.70 g/mol
LogP15.64
Rot. Bonds18

About [2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide

[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide (PubChem CID 139829597) has the molecular formula C58H31BF28O4S and a molecular weight of 1366.70 g/mol. Its IUPAC name is [2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
PubChem CID139829597
Molecular FormulaC58H31BF28O4S
Molecular Weight1366.70 g/mol
Exact Mass1366.16
IUPAC Name[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
SMILESFc1c(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.c1ccc(OCCOCCOCCOc2ccccc2[S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H31O4S.C28BF28/c1-4-12-26(13-5-1)33-24-22-31-20-21-32-23-25-34-29-18-10-11-19-30(29)35(27-14-6-2-7-15-27)28-16-8-3-9-17-28;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/h1-19H,20-25H2;/q+1;-1
InChIKeyFHOAVGOZFIBRHL-UHFFFAOYSA-N
XLogP15.64
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001366.70
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[6-Bis[3,5-bis(trifluoromethyl)phenyl]phosphanylphenoxathiin-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane
CID 85748674
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-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 [2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The IUPAC name of [2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide (CID 139829597) is [2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for [2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for [2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide is 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.c1ccc(OCCOCCOCCOc2ccccc2[S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The InChIKey is FHOAVGOZFIBRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31O4S.C28BF28/c1-4-12-26(13-5-1)33-24-22-31-20-21-32-23-25-34-29-18-10-11-19-30(29)35(27-14-6-2-7-15-27)28-16-8-3-9-17-28;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/h1-19H,20-25H2;/q+1;-1.
What are the key properties of [2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide has a molecular weight of 1366.70 g/mol, XLogP of 15.64, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139829597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).