[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate

C64H78F6O5S3 — CID 87387967

IUPAC[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate
SMILESCC(C)(C)c1ccc(S(OC(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OS(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C64H78F6O5S3/c1-56(2,3)43-19-31-49(32-20-43)76(50-33-21-44(22-34-50)57(4,5)6,51-35-23-45(24-36-51)58(7,8)9)74-55(71)62(65,66)63(67,68)64(69,70)78(72,73)75-77(52-37-25-46(26-38-52)59(10,11)12,53-39-27-47(28-40-53)60(13,14)15)54-41-29-48(30-42-54)61(16,17)18/h19-42H,1-18H3
InChIKeyHCEPMTRQTYEJRR-UHFFFAOYSA-N
MW1137.51 g/mol
LogP19.32
Rot. Bonds13

About [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate

[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate (PubChem CID 87387967) has the molecular formula C64H78F6O5S3 and a molecular weight of 1137.51 g/mol. Its IUPAC name is [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate.

Molecular Properties

Compound Name[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate
PubChem CID87387967
Molecular FormulaC64H78F6O5S3
Molecular Weight1137.51 g/mol
Exact Mass1136.49
IUPAC Name[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate
SMILESCC(C)(C)c1ccc(S(OC(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OS(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C64H78F6O5S3/c1-56(2,3)43-19-31-49(32-20-43)76(50-33-21-44(22-34-50)57(4,5)6,51-35-23-45(24-36-51)58(7,8)9)74-55(71)62(65,66)63(67,68)64(69,70)78(72,73)75-77(52-37-25-46(26-38-52)59(10,11)12,53-39-27-47(28-40-53)60(13,14)15)54-41-29-48(30-42-54)61(16,17)18/h19-42H,1-18H3
InChIKeyHCEPMTRQTYEJRR-UHFFFAOYSA-N
XLogP19.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.51
LogP ≤ 519.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 57294246
[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate
CID 87642713
[bis(4-tert-butylphenyl)-[4-(2-ethenoxyethoxy)-3,5-dimethylphenyl]-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87574592
[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87832226
[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87118643
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
(triphenyl-lambda4-sulfanyl) 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 12067461
[[4-[[4-(4-hydroxyphenyl)phenyl]-dimethoxymethyl]phenyl]-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 142331758
4-[[2,2,3,3-tetrafluoro-3-(triphenyl-λ4-sulfanyl)oxysulfonylpropanoyl]oxymethyl]benzoic acid
CID 155631889
[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate
CID 139810607
[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 57061462
3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936753

Frequently Asked Questions

What is the IUPAC name of [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate?
The IUPAC name of [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate (CID 87387967) is [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate.
What is the SMILES notation for [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate?
The canonical SMILES for [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate is CC(C)(C)c1ccc(S(OC(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)OS(c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate?
The InChIKey is HCEPMTRQTYEJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H78F6O5S3/c1-56(2,3)43-19-31-49(32-20-43)76(50-33-21-44(22-34-50)57(4,5)6,51-35-23-45(24-36-51)58(7,8)9)74-55(71)62(65,66)63(67,68)64(69,70)78(72,73)75-77(52-37-25-46(26-38-52)59(10,11)12,53-39-27-47(28-40-53)60(13,14)15)54-41-29-48(30-42-54)61(16,17)18/h19-42H,1-18H3.
What are the key properties of [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate?
[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate has a molecular weight of 1137.51 g/mol, XLogP of 19.32, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate is sourced from PubChem (CID 87387967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).