tetrakis(bis[(1E)-buta-1,3-dienyl]-phenylsulfanium);4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide

C110H126F15NO21S11 — CID 157448758

IUPACtetrakis(bis[(1E)-buta-1,3-dienyl]-phenylsulfanium);4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESC=C/C=C/[S+](/C=C/C=C)c1ccccc1.C=C/C=C/[S+](/C=C/C=C)c1ccccc1.C=C/C=C/[S+](/C=C/C=C)c1ccccc1.C=C/C=C/[S+](/C=C/C=C)c1ccccc1.CCC(C)c1ccc(OCCCCS(=O)(=O)[O-])cc1.CCC(C)c1ccc(OCCCS(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H13F9NO7S3.C14H22O4S.4C14H15S.C13H14F6O6S2.C13H20O4S/c1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-3-12(2)13-6-8-14(9-7-13)18-10-4-5-11-19(15,16)17;4*1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-3-11(2)12-5-7-13(8-6-12)17-9-4-10-18(14,15)16/h4-8H,3H2,1-2H3;6-9,12H,3-5,10-11H2,1-2H3,(H,15,16,17);4*3-13H,1-2H2;4-8H,3H2,1-2H3,(H,20,21,22);5-8,11H,3-4,9-10H2,1-2H3,(H,14,15,16)/q-1;;4*+1;;/p-3/b;;4*12-5+,13-6+;;
InChIKeyBSNUCFWIHAVWTB-NTEMEDRZSA-K
MW2435.91 g/mol
LogP29.23
Rot. Bonds53

About tetrakis(bis[(1E)-buta-1,3-dienyl]-phenylsulfanium);4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide

tetrakis(bis[(1E)-buta-1,3-dienyl]-phenylsulfanium);4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 157448758) has the molecular formula C110H126F15NO21S11 and a molecular weight of 2435.91 g/mol. Its IUPAC name is tetrakis(bis[(1E)-buta-1,3-dienyl]-phenylsulfanium);4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Nametetrakis(bis[(1E)-buta-1,3-dienyl]-phenylsulfanium);4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID157448758
Molecular FormulaC110H126F15NO21S11
Molecular Weight2435.91 g/mol
Exact Mass2433.55
IUPAC Nametetrakis(bis[(1E)-buta-1,3-dienyl]-phenylsulfanium);4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESC=C/C=C/[S+](/C=C/C=C)c1ccccc1.C=C/C=C/[S+](/C=C/C=C)c1ccccc1.C=C/C=C/[S+](/C=C/C=C)c1ccccc1.C=C/C=C/[S+](/C=C/C=C)c1ccccc1.CCC(C)c1ccc(OCCCCS(=O)(=O)[O-])cc1.CCC(C)c1ccc(OCCCS(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H13F9NO7S3.C14H22O4S.4C14H15S.C13H14F6O6S2.C13H20O4S/c1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-3-12(2)13-6-8-14(9-7-13)18-10-4-5-11-19(15,16)17;4*1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-3-11(2)12-5-7-13(8-6-12)17-9-4-10-18(14,15)16/h4-8H,3H2,1-2H3;6-9,12H,3-5,10-11H2,1-2H3,(H,15,16,17);4*3-13H,1-2H2;4-8H,3H2,1-2H3,(H,20,21,22);5-8,11H,3-4,9-10H2,1-2H3,(H,14,15,16)/q-1;;4*+1;;/p-3/b;;4*12-5+,13-6+;;
InChIKeyBSNUCFWIHAVWTB-NTEMEDRZSA-K
XLogP29.23
TPSA359.18 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds53
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002435.91
LogP ≤ 529.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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1-[4-(Trifluoromethylsulfonyl)phenoxy]-4-[2-[4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]propan-2-yl]benzene
CID 18996468
bis[(Z)-3,3,3-trifluoro-2-(4-phenoxyphenyl)prop-1-enyl] benzene-1,3-disulfonate
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[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(trifluoromethanesulfonate)
CID 21863642
[4-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]phenyl]-bis(4-tert-butylphenyl)sulfanium;bis(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate)
CID 21863671
1-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 23557757
1-Ethenyl-4-[4-[2-[4-[4-[4-[4-[2-[4-(4-ethenyl-2,3,5,6-tetrafluorophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorophenyl]sulfonyl-2,3,5,6-tetrafluorophenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2,3,5,6-tetrafluorobenzene
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1-[4-[4-[4-[4-[4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 57616659
1-Methyl-4-[4-[4-[4-[4-[4-[4-[1,1,3,3-tetrafluoro-2-(4-methoxyphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene
CID 57616677
1,2,4,5-Tetrafluoro-3-(2,3,4,5,6-pentafluorophenyl)-6-[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 57684152

Frequently Asked Questions

What is the IUPAC name of tetrakis(bis[(1E)-buta-1,3-dienyl]-phenylsulfanium);4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of tetrakis(bis[(1E)-buta-1,3-dienyl]-phenylsulfanium);4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 157448758) is tetrakis(bis[(1E)-buta-1,3-dienyl]-phenylsulfanium);4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for tetrakis(bis[(1E)-buta-1,3-dienyl]-phenylsulfanium);4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for tetrakis(bis[(1E)-buta-1,3-dienyl]-phenylsulfanium);4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide is C=C/C=C/[S+](/C=C/C=C)c1ccccc1.C=C/C=C/[S+](/C=C/C=C)c1ccccc1.C=C/C=C/[S+](/C=C/C=C)c1ccccc1.C=C/C=C/[S+](/C=C/C=C)c1ccccc1.CCC(C)c1ccc(OCCCCS(=O)(=O)[O-])cc1.CCC(C)c1ccc(OCCCS(=O)(=O)[O-])cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1.CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of tetrakis(bis[(1E)-buta-1,3-dienyl]-phenylsulfanium);4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is BSNUCFWIHAVWTB-NTEMEDRZSA-K. The full InChI is InChI=1S/C14H13F9NO7S3.C14H22O4S.4C14H15S.C13H14F6O6S2.C13H20O4S/c1-3-8(2)9-4-6-10(7-5-9)31-34(29,30)13(19,20)11(15,16)12(17,18)32(25,26)24-33(27,28)14(21,22)23;1-3-12(2)13-6-8-14(9-7-13)18-10-4-5-11-19(15,16)17;4*1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14;1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22;1-3-11(2)12-5-7-13(8-6-12)17-9-4-10-18(14,15)16/h4-8H,3H2,1-2H3;6-9,12H,3-5,10-11H2,1-2H3,(H,15,16,17);4*3-13H,1-2H2;4-8H,3H2,1-2H3,(H,20,21,22);5-8,11H,3-4,9-10H2,1-2H3,(H,14,15,16)/q-1;;4*+1;;/p-3/b;;4*12-5+,13-6+;;.
What are the key properties of tetrakis(bis[(1E)-buta-1,3-dienyl]-phenylsulfanium);4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide?
tetrakis(bis[(1E)-buta-1,3-dienyl]-phenylsulfanium);4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 2435.91 g/mol, XLogP of 29.23, 53 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(bis[(1E)-buta-1,3-dienyl]-phenylsulfanium);4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)propane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 157448758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).