1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)

C73H70F21NO13S7 — CID 159481632

IUPAC1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)
SMILESCC(C)c1cc(C(C)C)c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])c(C(C)C)c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H23F9NO7S3.C18H24F6O6S2.2C18H12F3S/c1-9(2)12-7-13(10(3)4)15(14(8-12)11(5)6)36-39(34,35)18(24,25)16(20,21)17(22,23)37(30,31)29-38(32,33)19(26,27)28;1-9(2)12-7-13(10(3)4)15(14(8-12)11(5)6)30-32(28,29)18(23,24)16(19,20)17(21,22)31(25,26)27;2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h7-11H,1-6H3;7-11H,1-6H3,(H,25,26,27);2*1-12H/q-1;;2*+1/p-1
InChIKeyLXBPTPVTGZFBFL-UHFFFAOYSA-M
MW1792.78 g/mol
LogP21.67
Rot. Bonds26

About 1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)

1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium) (PubChem CID 159481632) has the molecular formula C73H70F21NO13S7 and a molecular weight of 1792.78 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium).

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)
PubChem CID159481632
Molecular FormulaC73H70F21NO13S7
Molecular Weight1792.78 g/mol
Exact Mass1791.26
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)
SMILESCC(C)c1cc(C(C)C)c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])c(C(C)C)c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H23F9NO7S3.C18H24F6O6S2.2C18H12F3S/c1-9(2)12-7-13(10(3)4)15(14(8-12)11(5)6)36-39(34,35)18(24,25)16(20,21)17(22,23)37(30,31)29-38(32,33)19(26,27)28;1-9(2)12-7-13(10(3)4)15(14(8-12)11(5)6)30-32(28,29)18(23,24)16(19,20)17(21,22)31(25,26)27;2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h7-11H,1-6H3;7-11H,1-6H3,(H,25,26,27);2*1-12H/q-1;;2*+1/p-1
InChIKeyLXBPTPVTGZFBFL-UHFFFAOYSA-M
XLogP21.67
TPSA226.32 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001792.78
LogP ≤ 521.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium) (CID 159481632) is 1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium).
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium) is CC(C)c1cc(C(C)C)c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)c(C(C)C)c1.CC(C)c1cc(C(C)C)c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])c(C(C)C)c1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)?
The InChIKey is LXBPTPVTGZFBFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23F9NO7S3.C18H24F6O6S2.2C18H12F3S/c1-9(2)12-7-13(10(3)4)15(14(8-12)11(5)6)36-39(34,35)18(24,25)16(20,21)17(22,23)37(30,31)29-38(32,33)19(26,27)28;1-9(2)12-7-13(10(3)4)15(14(8-12)11(5)6)30-32(28,29)18(23,24)16(19,20)17(21,22)31(25,26)27;2*19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h7-11H,1-6H3;7-11H,1-6H3,(H,25,26,27);2*1-12H/q-1;;2*+1/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium)?
1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium) has a molecular weight of 1792.78 g/mol, XLogP of 21.67, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropane-1-sulfonate;[1,1,2,2,3,3-hexafluoro-3-[2,4,6-tri(propan-2-yl)phenoxy]sulfonylpropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(tris(4-fluorophenyl)sulfanium) is sourced from PubChem (CID 159481632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).