trifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium

C31H39F3O3S2 — CID 21225895

IUPACtrifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccccc1[S+](c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H39S.CHF3O3S/c1-28(2,3)22-16-10-13-19-25(22)31(26-20-14-11-17-23(26)29(4,5)6)27-21-15-12-18-24(27)30(7,8)9;2-1(3,4)8(5,6)7/h10-21H,1-9H3;(H,5,6,7)/q+1;/p-1
InChIKeyNMKYYFPXPLIRLZ-UHFFFAOYSA-M
MW580.78 g/mol
LogP8.73
Rot. Bonds3

About trifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium

trifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium (PubChem CID 21225895) has the molecular formula C31H39F3O3S2 and a molecular weight of 580.78 g/mol. Its IUPAC name is trifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium
PubChem CID21225895
Molecular FormulaC31H39F3O3S2
Molecular Weight580.78 g/mol
Exact Mass580.23
IUPAC Nametrifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium
SMILESCC(C)(C)c1ccccc1[S+](c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H39S.CHF3O3S/c1-28(2,3)22-16-10-13-19-25(22)31(26-20-14-11-17-23(26)29(4,5)6)27-21-15-12-18-24(27)30(7,8)9;2-1(3,4)8(5,6)7/h10-21H,1-9H3;(H,5,6,7)/q+1;/p-1
InChIKeyNMKYYFPXPLIRLZ-UHFFFAOYSA-M
XLogP8.73
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2,4-Difluoro-1-(4-(phenylsulfonyl)phenethyl)benzene
CID 21099424
US9771320, Example 293
CID 118212175
5-(Trifluoromethyl)dibenzothiophenium trifluoromethanesulfonate
CID 2777507
(4-tert-Butylphenyl)diphenylsulfonium triflate
CID 2783197
1,2-Difluoro-4-[2-(4-methanesulfonyl-phenyl)-2-phenyl-vinyl]-benzene
CID 44388897
1,4-Difluoro-2-(1-(phenylsulfonyl)cyclohexyl)benzene
CID 44400878
4-(4-Methylbenzenesulfonyl)-1,1'-biphenyl
CID 2801718
Tris(4-tert-butylphenyl)sulfonium perfluorobutanesulfonate
CID 16216937
(4-Cyclohexylphenyl)(diphenyl)sulfanium nonafluorobutane-1-sulfonate
CID 21863813
Diphenyl(2,4,6-trimethylphenyl)sulfonium perfluoro-1-octanesulfonate
CID 22272239
US9771320, Example 12
CID 118212103
(4-Methylphenyl)diphenylsulfonium triflate
CID 16213832

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium?
The IUPAC name of trifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium (CID 21225895) is trifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium.
What is the SMILES notation for trifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium?
The canonical SMILES for trifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium is CC(C)(C)c1ccccc1[S+](c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium?
The InChIKey is NMKYYFPXPLIRLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H39S.CHF3O3S/c1-28(2,3)22-16-10-13-19-25(22)31(26-20-14-11-17-23(26)29(4,5)6)27-21-15-12-18-24(27)30(7,8)9;2-1(3,4)8(5,6)7/h10-21H,1-9H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium?
trifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium has a molecular weight of 580.78 g/mol, XLogP of 8.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;tris(2-tert-butylphenyl)sulfanium is sourced from PubChem (CID 21225895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).