bis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)

C139H134F32O26S10 — CID 158008778

IUPACbis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)
SMILESCCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].Cc1ccc([S+](c2ccc(C)cc2)c2ccc(F)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(F)cc2)cc1.Cc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Cc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/2C20H18FS.2C19H15F2S.C18H12FOS.3C9H13F5O5S.2C8H11F5O5S/c2*1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(21)8-14-20;2*1-14-2-8-17(9-3-14)22(18-10-4-15(20)5-11-18)19-12-6-16(21)7-13-19;19-13-9-11-14(12-10-13)21-17-7-3-1-5-15(17)20-16-6-2-4-8-18(16)21;3*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;2*1-3-4(2)5(14)18-6(7(9,10)11)8(12,13)19(15,16)17/h2*3-14H,1-2H3;2*2-13H,1H3;1-12H;3*5H,4H2,1-3H3,(H,16,17,18);2*4,6H,3H2,1-2H3,(H,15,16,17)/q5*+1;;;;;/p-5
InChIKeyFEPXOFQAOGINEV-UHFFFAOYSA-I
MW3149.18 g/mol
LogP36.23
Rot. Bonds38

About bis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)

bis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate) (PubChem CID 158008778) has the molecular formula C139H134F32O26S10 and a molecular weight of 3149.18 g/mol. Its IUPAC name is bis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate).

Molecular Properties

Compound Namebis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)
PubChem CID158008778
Molecular FormulaC139H134F32O26S10
Molecular Weight3149.18 g/mol
Exact Mass3146.59
IUPAC Namebis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)
SMILESCCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].Cc1ccc([S+](c2ccc(C)cc2)c2ccc(F)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(F)cc2)cc1.Cc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Cc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/2C20H18FS.2C19H15F2S.C18H12FOS.3C9H13F5O5S.2C8H11F5O5S/c2*1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(21)8-14-20;2*1-14-2-8-17(9-3-14)22(18-10-4-15(20)5-11-18)19-12-6-16(21)7-13-19;19-13-9-11-14(12-10-13)21-17-7-3-1-5-15(17)20-16-6-2-4-8-18(16)21;3*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;2*1-3-4(2)5(14)18-6(7(9,10)11)8(12,13)19(15,16)17/h2*3-14H,1-2H3;2*2-13H,1H3;1-12H;3*5H,4H2,1-3H3,(H,16,17,18);2*4,6H,3H2,1-2H3,(H,15,16,17)/q5*+1;;;;;/p-5
InChIKeyFEPXOFQAOGINEV-UHFFFAOYSA-I
XLogP36.23
TPSA426.73 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds38
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003149.18
LogP ≤ 536.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate) with MolForge

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Related Compounds

Bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate
CID 87387748
Bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate
CID 87387792
Bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate
CID 87387830
Bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 87388531
1,1,3,3,3-Pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;10-phenylphenoxathiin-5-ium
CID 88313228
Bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);tris((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);bis(10-(4-fluorophenyl)phenoxathiin-10-ium);tris(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)
CID 157113188
Tetrakis(2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate);4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;4-[4-(2-methoxyethoxy)phenyl]-1,4-oxathian-4-ium;4-(4-methoxyphenyl)-1,4-oxathian-4-ium;4-(4-methylphenyl)-1,4-oxathian-4-ium
CID 157117504
Bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tetrakis(2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 157167081
Bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;tris(1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate);bis(1,1-difluoro-2-prop-2-enoyloxyethanesulfonate);bis(dimethyl(phenyl)sulfanium);bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);triphenylsulfanium
CID 157187510
2-[4-Bis(4-butoxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-cyclohexylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-[(4-cyclopentyloxyphenyl)-phenylsulfonio]phenoxy]-1,1-difluoropropane-1-sulfonate;1,1-difluoro-2-[4-[(4-pentoxyphenyl)-phenylsulfonio]phenoxy]propane-1-sulfonate;1,1-difluoro-2-[4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonio]phenoxy]propane-1-sulfonate
CID 157196720
Bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid);3-(1-adamantyloxy)-1,1-difluoro-3-oxopropane-1-sulfonic acid;2-(2-bicyclo[2.2.1]heptanyl)-1,1,2,2-tetrafluoroethanesulfonic acid;(4-methylphenyl)-diphenylsulfanium;10-phenylphenoxathiin-10-ium;bis(triphenylsulfanium)
CID 157203090
(4-Tert-butylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;tris(1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate);1,1,3,3,3-pentafluoro-2-prop-2-enoyloxypropane-1-sulfonate;bis(triphenylsulfanium)
CID 157221975

Frequently Asked Questions

What is the IUPAC name of bis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)?
The IUPAC name of bis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate) (CID 158008778) is bis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate).
What is the SMILES notation for bis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)?
The canonical SMILES for bis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate) is CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].Cc1ccc([S+](c2ccc(C)cc2)c2ccc(F)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(F)cc2)cc1.Cc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Cc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.Fc1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of bis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)?
The InChIKey is FEPXOFQAOGINEV-UHFFFAOYSA-I. The full InChI is InChI=1S/2C20H18FS.2C19H15F2S.C18H12FOS.3C9H13F5O5S.2C8H11F5O5S/c2*1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(21)8-14-20;2*1-14-2-8-17(9-3-14)22(18-10-4-15(20)5-11-18)19-12-6-16(21)7-13-19;19-13-9-11-14(12-10-13)21-17-7-3-1-5-15(17)20-16-6-2-4-8-18(16)21;3*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;2*1-3-4(2)5(14)18-6(7(9,10)11)8(12,13)19(15,16)17/h2*3-14H,1-2H3;2*2-13H,1H3;1-12H;3*5H,4H2,1-3H3,(H,16,17,18);2*4,6H,3H2,1-2H3,(H,15,16,17)/q5*+1;;;;;/p-5.
What are the key properties of bis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate)?
bis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate) has a molecular weight of 3149.18 g/mol, XLogP of 36.23, 38 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(4-fluorophenyl)-(4-methylphenyl)sulfanium);tris(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);bis((4-fluorophenyl)-bis(4-methylphenyl)sulfanium);10-(4-fluorophenyl)phenoxathiin-10-ium;bis(1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate) is sourced from PubChem (CID 158008778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).