[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

C31H39F3O3S2 — CID 57294246

IUPAC[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H39F3O3S2/c1-28(2,3)22-10-16-25(17-11-22)38(37-39(35,36)31(32,33)34,26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3
InChIKeyDYZFFLNCKBLZDJ-UHFFFAOYSA-N
MW580.78 g/mol
LogP9.64
Rot. Bonds5

About [tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate

[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 57294246) has the molecular formula C31H39F3O3S2 and a molecular weight of 580.78 g/mol. Its IUPAC name is [tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID57294246
Molecular FormulaC31H39F3O3S2
Molecular Weight580.78 g/mol
Exact Mass580.23
IUPAC Name[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H39F3O3S2/c1-28(2,3)22-10-16-25(17-11-22)38(37-39(35,36)31(32,33)34,26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3
InChIKeyDYZFFLNCKBLZDJ-UHFFFAOYSA-N
XLogP9.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[tris(4-fluorophenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87118643
(triphenyl-λ4-sulfanyl) trifluoromethanesulfonate
CID 141079280
[(4-tert-butylphenyl)-diphenyl-λ4-sulfanyl] 1,1-difluoro-2-hydroxy-4,4-dimethyl-3-oxopentane-1-sulfonate
CID 87642713
[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,2,3,3,4,4-hexafluoro-4-[tris(4-tert-butylphenyl)-λ4-sulfanyl]oxysulfonylbutanoate
CID 87387967
[tris(4-tert-butylphenyl)-λ4-sulfanyl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 87832226
[[4-(dimethylamino)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 57061462
[[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 139700220
[4-[diphenyl(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] 3,3-dimethylbutanoate
CID 139810607
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87484672
3-[(4-tert-butylphenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936753
[(4-methoxyphenyl)-bis(3-methylsulfanylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 178004081
[[3-(pentafluoro-λ6-sulfanyl)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
CID 171802848

Frequently Asked Questions

What is the IUPAC name of [tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 57294246) is [tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is CC(C)(C)c1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is DYZFFLNCKBLZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3O3S2/c1-28(2,3)22-10-16-25(17-11-22)38(37-39(35,36)31(32,33)34,26-18-12-23(13-19-26)29(4,5)6)27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3.
What are the key properties of [tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate?
[tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 580.78 g/mol, XLogP of 9.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tris(4-tert-butylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 57294246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).