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

C51H25BF28O3S — CID 139829780

IUPAC[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
SMILESCOCCOCCOc1ccccc1[S+](c1ccccc1)c1ccccc1.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.C23H25O3S/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;1-24-16-17-25-18-19-26-22-14-8-9-15-23(22)27(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h;2-15H,16-19H2,1H3/q-1;+1
InChIKeyPVBBCZNLGCJFCP-UHFFFAOYSA-N
MW1260.58 g/mol
LogP14.19
Rot. Bonds14

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

[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide (PubChem CID 139829780) has the molecular formula C51H25BF28O3S and a molecular weight of 1260.58 g/mol. Its IUPAC name is [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
PubChem CID139829780
Molecular FormulaC51H25BF28O3S
Molecular Weight1260.58 g/mol
Exact Mass1260.12
IUPAC Name[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
SMILESCOCCOCCOc1ccccc1[S+](c1ccccc1)c1ccccc1.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.C23H25O3S/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;1-24-16-17-25-18-19-26-22-14-8-9-15-23(22)27(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h;2-15H,16-19H2,1H3/q-1;+1
InChIKeyPVBBCZNLGCJFCP-UHFFFAOYSA-N
XLogP14.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001260.58
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The IUPAC name of [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide (CID 139829780) is [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide is COCCOCCOc1ccccc1[S+](c1ccccc1)c1ccccc1.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 [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The InChIKey is PVBBCZNLGCJFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28BF28.C23H25O3S/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;1-24-16-17-25-18-19-26-22-14-8-9-15-23(22)27(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h;2-15H,16-19H2,1H3/q-1;+1.
What are the key properties of [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
[2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide has a molecular weight of 1260.58 g/mol, XLogP of 14.19, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyethoxy)ethoxy]phenyl]-diphenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139829780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).