1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate;bis(tris(4-methylphenyl)sulfanium)

C47H42F12O6S4 — CID 173235049

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate;bis(tris(4-methylphenyl)sulfanium)
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C21H21S.C4HF9O3S.CHF3O3S/c2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2-1(3,4)8(5,6)7/h2*4-15H,1-3H3;(H,14,15,16);(H,5,6,7)/q2*+1;;/p-2
InChIKeyNSUROPURDVBTSK-UHFFFAOYSA-L
MW1059.09 g/mol
LogP13.42
Rot. Bonds9

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate;bis(tris(4-methylphenyl)sulfanium)

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate;bis(tris(4-methylphenyl)sulfanium) (PubChem CID 173235049) has the molecular formula C47H42F12O6S4 and a molecular weight of 1059.09 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate;bis(tris(4-methylphenyl)sulfanium).

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate;bis(tris(4-methylphenyl)sulfanium)
PubChem CID173235049
Molecular FormulaC47H42F12O6S4
Molecular Weight1059.09 g/mol
Exact Mass1058.17
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate;bis(tris(4-methylphenyl)sulfanium)
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C21H21S.C4HF9O3S.CHF3O3S/c2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2-1(3,4)8(5,6)7/h2*4-15H,1-3H3;(H,14,15,16);(H,5,6,7)/q2*+1;;/p-2
InChIKeyNSUROPURDVBTSK-UHFFFAOYSA-L
XLogP13.42
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.09
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tris(4-methylphenyl)-[[4-[4-[tris(4-methylphenyl)phosphaniumylmethyl]phenyl]sulfonylphenyl]methyl]phosphanium dibromide
CID 57343192
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
(4-Methylphenyl)diphenylsulfonium triflate
CID 16213832
1,4-Bis(p-tolylsulfonyl)-2,3,5,6-tetrafluorobenzene
CID 562911
Diphenyl(4-methylphenyl)sulfonium nonafluorobutanesulfonate
CID 21863628
Tri-p-tolylsulfonium Trifluoromethanesulfonate
CID 21863653
(4-Methylphenyl)diphenylsulfanium tridecafluorohexane-1-sulfonate
CID 23133097
Bis(4-methylphenyl)(phenyl)sulfanium tridecafluorohexane-1-sulfonate
CID 23133168
1-[4-(Trifluoromethyl)phenyl]-2-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylbenzene
CID 46187898
[(4-Methylphenyl)-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 2782341

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate;bis(tris(4-methylphenyl)sulfanium)?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate;bis(tris(4-methylphenyl)sulfanium) (CID 173235049) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate;bis(tris(4-methylphenyl)sulfanium).
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate;bis(tris(4-methylphenyl)sulfanium)?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate;bis(tris(4-methylphenyl)sulfanium) is Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate;bis(tris(4-methylphenyl)sulfanium)?
The InChIKey is NSUROPURDVBTSK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H21S.C4HF9O3S.CHF3O3S/c2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;2-1(3,4)8(5,6)7/h2*4-15H,1-3H3;(H,14,15,16);(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate;bis(tris(4-methylphenyl)sulfanium)?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate;bis(tris(4-methylphenyl)sulfanium) has a molecular weight of 1059.09 g/mol, XLogP of 13.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate;bis(tris(4-methylphenyl)sulfanium) is sourced from PubChem (CID 173235049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).