[2-(2-ethoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide

C44H18BF28IOS — CID 139829880

IUPAC[2-(2-ethoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
SMILESCCOCCSc1ccccc1[I+]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.C16H18IOS/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;1-2-18-12-13-19-16-11-7-6-10-15(16)17-14-8-4-3-5-9-14/h;3-11H,2,12-13H2,1H3/q-1;+1
InChIKeyAFFATWZNXYURRX-UHFFFAOYSA-N
MW1264.35 g/mol
LogP10.31
Rot. Bonds11

About [2-(2-ethoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide

[2-(2-ethoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide (PubChem CID 139829880) has the molecular formula C44H18BF28IOS and a molecular weight of 1264.35 g/mol. Its IUPAC name is [2-(2-ethoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name[2-(2-ethoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
PubChem CID139829880
Molecular FormulaC44H18BF28IOS
Molecular Weight1264.35 g/mol
Exact Mass1263.98
IUPAC Name[2-(2-ethoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide
SMILESCCOCCSc1ccccc1[I+]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.C16H18IOS/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;1-2-18-12-13-19-16-11-7-6-10-15(16)17-14-8-4-3-5-9-14/h;3-11H,2,12-13H2,1H3/q-1;+1
InChIKeyAFFATWZNXYURRX-UHFFFAOYSA-N
XLogP10.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001264.35
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The IUPAC name of [2-(2-ethoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide (CID 139829880) is [2-(2-ethoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for [2-(2-ethoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for [2-(2-ethoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide is CCOCCSc1ccccc1[I+]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-ethoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
The InChIKey is AFFATWZNXYURRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28BF28.C16H18IOS/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;1-2-18-12-13-19-16-11-7-6-10-15(16)17-14-8-4-3-5-9-14/h;3-11H,2,12-13H2,1H3/q-1;+1.
What are the key properties of [2-(2-ethoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide?
[2-(2-ethoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide has a molecular weight of 1264.35 g/mol, XLogP of 10.31, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[2,3,4,5-tetrafluoro-6-(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139829880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).