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

C62H31BF28O4S — CID 139829645

IUPACbis[2-(2-phenoxyethoxy)phenyl]-phenylsulfanium;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(OCCOc2ccccc2[S+](c2ccccc2)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C34H31O4S.C28BF28/c1-4-14-28(15-5-1)35-24-26-37-31-20-10-12-22-33(31)39(30-18-8-3-9-19-30)34-23-13-11-21-32(34)38-27-25-36-29-16-6-2-7-17-29;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/h1-23H,24-27H2;/q+1;-1
InChIKeyHRQNXQQKZYDRAM-UHFFFAOYSA-N
MW1414.75 g/mol
LogP17.06
Rot. Bonds17

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

bis[2-(2-phenoxyethoxy)phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide (PubChem CID 139829645) has the molecular formula C62H31BF28O4S and a molecular weight of 1414.75 g/mol. Its IUPAC name is bis[2-(2-phenoxyethoxy)phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namebis[2-(2-phenoxyethoxy)phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
PubChem CID139829645
Molecular FormulaC62H31BF28O4S
Molecular Weight1414.75 g/mol
Exact Mass1414.16
IUPAC Namebis[2-(2-phenoxyethoxy)phenyl]-phenylsulfanium;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(OCCOc2ccccc2[S+](c2ccccc2)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C34H31O4S.C28BF28/c1-4-14-28(15-5-1)35-24-26-37-31-20-10-12-22-33(31)39(30-18-8-3-9-19-30)34-23-13-11-21-32(34)38-27-25-36-29-16-6-2-7-17-29;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/h1-23H,24-27H2;/q+1;-1
InChIKeyHRQNXQQKZYDRAM-UHFFFAOYSA-N
XLogP17.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001414.75
LogP ≤ 517.06
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 bis[2-(2-phenoxyethoxy)phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The IUPAC name of bis[2-(2-phenoxyethoxy)phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide (CID 139829645) is bis[2-(2-phenoxyethoxy)phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for bis[2-(2-phenoxyethoxy)phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for bis[2-(2-phenoxyethoxy)phenyl]-phenylsulfanium;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(OCCOc2ccccc2[S+](c2ccccc2)c2ccccc2OCCOc2ccccc2)cc1.
What is the InChIKey of bis[2-(2-phenoxyethoxy)phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The InChIKey is HRQNXQQKZYDRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31O4S.C28BF28/c1-4-14-28(15-5-1)35-24-26-37-31-20-10-12-22-33(31)39(30-18-8-3-9-19-30)34-23-13-11-21-32(34)38-27-25-36-29-16-6-2-7-17-29;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/h1-23H,24-27H2;/q+1;-1.
What are the key properties of bis[2-(2-phenoxyethoxy)phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
bis[2-(2-phenoxyethoxy)phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide has a molecular weight of 1414.75 g/mol, XLogP of 17.06, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-phenoxyethoxy)phenyl]-phenylsulfanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139829645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).