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

C55H33BF28O6S — CID 139829746

IUPACtetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-methoxyethoxy)phenyl]sulfanium
SMILESCOCCOc1ccccc1[S+](c1ccccc1OCCOC)c1ccccc1OCCOC.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.C27H33O6S/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;1-28-16-19-31-22-10-4-7-13-25(22)34(26-14-8-5-11-23(26)32-20-17-29-2)27-15-9-6-12-24(27)33-21-18-30-3/h;4-15H,16-21H2,1-3H3/q-1;+1
InChIKeyNMBXCMCBEPRITK-UHFFFAOYSA-N
MW1364.69 g/mol
LogP14.22
Rot. Bonds19

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

tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-methoxyethoxy)phenyl]sulfanium (PubChem CID 139829746) has the molecular formula C55H33BF28O6S and a molecular weight of 1364.69 g/mol. Its IUPAC name is tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-methoxyethoxy)phenyl]sulfanium.

Molecular Properties

Compound Nametetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-methoxyethoxy)phenyl]sulfanium
PubChem CID139829746
Molecular FormulaC55H33BF28O6S
Molecular Weight1364.69 g/mol
Exact Mass1364.16
IUPAC Nametetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-methoxyethoxy)phenyl]sulfanium
SMILESCOCCOc1ccccc1[S+](c1ccccc1OCCOC)c1ccccc1OCCOC.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.C27H33O6S/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;1-28-16-19-31-22-10-4-7-13-25(22)34(26-14-8-5-11-23(26)32-20-17-29-2)27-15-9-6-12-24(27)33-21-18-30-3/h;4-15H,16-21H2,1-3H3/q-1;+1
InChIKeyNMBXCMCBEPRITK-UHFFFAOYSA-N
XLogP14.22
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001364.69
LogP ≤ 514.22
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-methoxyethoxy)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-methoxyethoxy)phenyl]sulfanium?
The IUPAC name of tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-methoxyethoxy)phenyl]sulfanium (CID 139829746) is tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-methoxyethoxy)phenyl]sulfanium.
What is the SMILES notation for tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-methoxyethoxy)phenyl]sulfanium?
The canonical SMILES for tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-methoxyethoxy)phenyl]sulfanium is COCCOc1ccccc1[S+](c1ccccc1OCCOC)c1ccccc1OCCOC.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-methoxyethoxy)phenyl]sulfanium?
The InChIKey is NMBXCMCBEPRITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28BF28.C27H33O6S/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;1-28-16-19-31-22-10-4-7-13-25(22)34(26-14-8-5-11-23(26)32-20-17-29-2)27-15-9-6-12-24(27)33-21-18-30-3/h;4-15H,16-21H2,1-3H3/q-1;+1.
What are the key properties of tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-methoxyethoxy)phenyl]sulfanium?
tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide;tris[2-(2-methoxyethoxy)phenyl]sulfanium has a molecular weight of 1364.69 g/mol, XLogP of 14.22, 19 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-methoxyethoxy)phenyl]sulfanium is sourced from PubChem (CID 139829746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).