[2-(2-phenoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C52H30BF24IOS — CID 139829906

IUPAC[2-(2-phenoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc(OCCSc2ccccc2[I+]c2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C20H18IOS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-3-9-17(10-4-1)21-19-13-7-8-14-20(19)23-16-15-22-18-11-5-2-6-12-18/h1-12H;1-14H,15-16H2/q-1;+1
InChIKeyUCGBCMQTCDVQFK-UHFFFAOYSA-N
MW1296.55 g/mol
LogP13.20
Rot. Bonds11

About [2-(2-phenoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

[2-(2-phenoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139829906) has the molecular formula C52H30BF24IOS and a molecular weight of 1296.55 g/mol. Its IUPAC name is [2-(2-phenoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name[2-(2-phenoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139829906
Molecular FormulaC52H30BF24IOS
Molecular Weight1296.55 g/mol
Exact Mass1296.08
IUPAC Name[2-(2-phenoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc(OCCSc2ccccc2[I+]c2ccccc2)cc1
InChIInChI=1S/C32H12BF24.C20H18IOS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-3-9-17(10-4-1)21-19-13-7-8-14-20(19)23-16-15-22-18-11-5-2-6-12-18/h1-12H;1-14H,15-16H2/q-1;+1
InChIKeyUCGBCMQTCDVQFK-UHFFFAOYSA-N
XLogP13.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001296.55
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(phenyl)sulfane
CID 162623327
1-iodo-4-[(E)-1-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-2-phenylbut-1-enyl]benzene
CID 18976480
(4-Octoxyphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 22728563
(4-Octoxyphenyl)-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 22728576
Bis(4-methoxyphenyl)-phenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23132943
(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
(4-Methoxy-3,5-dimethylphenyl)-diphenylsulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 23133174
(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-phenoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of [2-(2-phenoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139829906) is [2-(2-phenoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for [2-(2-phenoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for [2-(2-phenoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.c1ccc(OCCSc2ccccc2[I+]c2ccccc2)cc1.
What is the InChIKey of [2-(2-phenoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is UCGBCMQTCDVQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C20H18IOS/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-3-9-17(10-4-1)21-19-13-7-8-14-20(19)23-16-15-22-18-11-5-2-6-12-18/h1-12H;1-14H,15-16H2/q-1;+1.
What are the key properties of [2-(2-phenoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
[2-(2-phenoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1296.55 g/mol, XLogP of 13.20, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenoxyethylsulfanyl)phenyl]-phenyliodanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139829906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).