2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium

C74H51F3O2S — CID 172859451

IUPAC2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium
SMILESO=C([O-])C(F)(F)F.c1ccc(-c2cc(-c3ccccc3)c([S+](c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C72H51S.C2HF3O2/c1-10-28-52(29-11-1)61-46-64(55-34-16-4-17-35-55)70(65(47-61)56-36-18-5-19-37-56)73(71-66(57-38-20-6-21-39-57)48-62(53-30-12-2-13-31-53)49-67(71)58-40-22-7-23-41-58)72-68(59-42-24-8-25-43-59)50-63(54-32-14-3-15-33-54)51-69(72)60-44-26-9-27-45-60;3-2(4,5)1(6)7/h1-51H;(H,6,7)/q+1;/p-1
InChIKeyZDRPGLWGVTTZRE-UHFFFAOYSA-M
MW1061.28 g/mol
LogP19.08
Rot. Bonds12

About 2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium

2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium (PubChem CID 172859451) has the molecular formula C74H51F3O2S and a molecular weight of 1061.28 g/mol. Its IUPAC name is 2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium.

Molecular Properties

Compound Name2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium
PubChem CID172859451
Molecular FormulaC74H51F3O2S
Molecular Weight1061.28 g/mol
Exact Mass1060.36
IUPAC Name2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium
SMILESO=C([O-])C(F)(F)F.c1ccc(-c2cc(-c3ccccc3)c([S+](c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C72H51S.C2HF3O2/c1-10-28-52(29-11-1)61-46-64(55-34-16-4-17-35-55)70(65(47-61)56-36-18-5-19-37-56)73(71-66(57-38-20-6-21-39-57)48-62(53-30-12-2-13-31-53)49-67(71)58-40-22-7-23-41-58)72-68(59-42-24-8-25-43-59)50-63(54-32-14-3-15-33-54)51-69(72)60-44-26-9-27-45-60;3-2(4,5)1(6)7/h1-51H;(H,6,7)/q+1;/p-1
InChIKeyZDRPGLWGVTTZRE-UHFFFAOYSA-M
XLogP19.08
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.28
LogP ≤ 519.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[Tris(2,4,6-triethylphenyl)-lambda4-sulfanyl] 2,2,2-trifluoroacetate
CID 140289635
[Phenyl-bis(2,4,6-tricyclohexylphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 140289659
[(4-Decylphenyl)-diphenyl-lambda4-sulfanyl] 2,2,2-trifluoroacetate
CID 140289690
[Phenyl-bis(2,4,6-tributylphenyl)-lambda4-sulfanyl] 2,2,2-trifluoroacetate
CID 140289719
[Tris(2,4,6-trihexylphenyl)-lambda4-sulfanyl] 2,2,2-trifluoroacetate
CID 140289775
[Tris(2,4,6-trinaphthalen-1-ylphenyl)-lambda4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 140289808
[Phenyl-bis(2,4,6-triethylphenyl)-lambda4-sulfanyl] 2,2,2-trifluoroacetate
CID 140289870
[Tris(4-phenylphenyl)-lambda4-sulfanyl] 2,2,2-trifluoroacetate
CID 140289872
[Tris(4-butylphenyl)-lambda4-sulfanyl] 2,2,2-trifluoroacetate
CID 140289881
[Phenyl-bis[2,4,6-tri(propan-2-yl)phenyl]-lambda4-sulfanyl] 2,2,2-trifluoroacetate
CID 140289887
[Phenyl-bis(2,4,6-tricyclohexylphenyl)-lambda4-sulfanyl] 2,2,2-trifluoroacetate
CID 140289987
[Tris(2,4,6-triphenylphenyl)-lambda4-sulfanyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate
CID 140290011

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium?
The IUPAC name of 2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium (CID 172859451) is 2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium.
What is the SMILES notation for 2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium?
The canonical SMILES for 2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium is O=C([O-])C(F)(F)F.c1ccc(-c2cc(-c3ccccc3)c([S+](c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium?
The InChIKey is ZDRPGLWGVTTZRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C72H51S.C2HF3O2/c1-10-28-52(29-11-1)61-46-64(55-34-16-4-17-35-55)70(65(47-61)56-36-18-5-19-37-56)73(71-66(57-38-20-6-21-39-57)48-62(53-30-12-2-13-31-53)49-67(71)58-40-22-7-23-41-58)72-68(59-42-24-8-25-43-59)50-63(54-32-14-3-15-33-54)51-69(72)60-44-26-9-27-45-60;3-2(4,5)1(6)7/h1-51H;(H,6,7)/q+1;/p-1.
What are the key properties of 2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium?
2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium has a molecular weight of 1061.28 g/mol, XLogP of 19.08, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetate;tris(2,4,6-triphenylphenyl)sulfanium is sourced from PubChem (CID 172859451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).