bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;methane;1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(10-phenylphenoxathiin-10-ium);1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate

C145H158F18O30S10 — CID 159607493

IUPACbis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;methane;1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(10-phenylphenoxathiin-10-ium);1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate
SMILESC.C.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCC(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)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/2C22H23S.3C18H13OS.C10H17F3O5S.C9H13F5O5S.C9H15F3O5S.C9H14F2O7S.C8H11F5O5S.2CH4/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-9(2,3)8(14)18-6-5-7(11)10(12,13)19(15,16)17;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;1-3-6(2)8(13)17-5-4-7(10)9(11,12)18(14,15)16;1-3-6(2)7(12)17-4-5-18-8(13)9(10,11)19(14,15)16;1-3-4(2)5(14)18-6(7(9,10)11)8(12,13)19(15,16)17;;/h2*4-17H,1-3H3;3*1-13H;7H,4-6H2,1-3H3,(H,15,16,17);5H,4H2,1-3H3,(H,16,17,18);6-7H,3-5H2,1-2H3,(H,14,15,16);6H,3-5H2,1-2H3,(H,14,15,16);4,6H,3H2,1-2H3,(H,15,16,17);2*1H4/q5*+1;;;;;;;/p-5
InChIKeyMMGODCNGOYIAIV-UHFFFAOYSA-I
MW3043.46 g/mol
LogP35.30
Rot. Bonds40

About bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;methane;1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(10-phenylphenoxathiin-10-ium);1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate

bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;methane;1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(10-phenylphenoxathiin-10-ium);1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate (PubChem CID 159607493) has the molecular formula C145H158F18O30S10 and a molecular weight of 3043.46 g/mol. Its IUPAC name is bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;methane;1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(10-phenylphenoxathiin-10-ium);1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate.

Molecular Properties

Compound Namebis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;methane;1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(10-phenylphenoxathiin-10-ium);1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate
PubChem CID159607493
Molecular FormulaC145H158F18O30S10
Molecular Weight3043.46 g/mol
Exact Mass3040.78
IUPAC Namebis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;methane;1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(10-phenylphenoxathiin-10-ium);1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate
SMILESC.C.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCC(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)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/2C22H23S.3C18H13OS.C10H17F3O5S.C9H13F5O5S.C9H15F3O5S.C9H14F2O7S.C8H11F5O5S.2CH4/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-9(2,3)8(14)18-6-5-7(11)10(12,13)19(15,16)17;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;1-3-6(2)8(13)17-5-4-7(10)9(11,12)18(14,15)16;1-3-6(2)7(12)17-4-5-18-8(13)9(10,11)19(14,15)16;1-3-4(2)5(14)18-6(7(9,10)11)8(12,13)19(15,16)17;;/h2*4-17H,1-3H3;3*1-13H;7H,4-6H2,1-3H3,(H,15,16,17);5H,4H2,1-3H3,(H,16,17,18);6-7H,3-5H2,1-2H3,(H,14,15,16);6H,3-5H2,1-2H3,(H,14,15,16);4,6H,3H2,1-2H3,(H,15,16,17);2*1H4/q5*+1;;;;;;;/p-5
InChIKeyMMGODCNGOYIAIV-UHFFFAOYSA-I
XLogP35.30
TPSA471.49 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds40
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003043.46
LogP ≤ 535.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;methane;1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(10-phenylphenoxathiin-10-ium);1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-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
(4-Tert-butylphenyl)-diphenylsulfanium;bis(3,3-difluorobutan-2-yl adamantane-1-carboxylate);(4-methylphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;10-phenylphenoxathiin-10-ium;tetrakis(1,2,3,5-tetramethylbenzene);bis(triphenylsulfanium)
CID 157181001
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

Frequently Asked Questions

What is the IUPAC name of bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;methane;1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(10-phenylphenoxathiin-10-ium);1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate?
The IUPAC name of bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;methane;1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(10-phenylphenoxathiin-10-ium);1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate (CID 159607493) is bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;methane;1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(10-phenylphenoxathiin-10-ium);1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate.
What is the SMILES notation for bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;methane;1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(10-phenylphenoxathiin-10-ium);1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate?
The canonical SMILES for bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;methane;1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(10-phenylphenoxathiin-10-ium);1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate is C.C.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCC(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)OCCC(F)C(F)(F)S(=O)(=O)[O-].CCC(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;methane;1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(10-phenylphenoxathiin-10-ium);1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate?
The InChIKey is MMGODCNGOYIAIV-UHFFFAOYSA-I. The full InChI is InChI=1S/2C22H23S.3C18H13OS.C10H17F3O5S.C9H13F5O5S.C9H15F3O5S.C9H14F2O7S.C8H11F5O5S.2CH4/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-4-9(2,3)8(14)18-6-5-7(11)10(12,13)19(15,16)17;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;1-3-6(2)8(13)17-5-4-7(10)9(11,12)18(14,15)16;1-3-6(2)7(12)17-4-5-18-8(13)9(10,11)19(14,15)16;1-3-4(2)5(14)18-6(7(9,10)11)8(12,13)19(15,16)17;;/h2*4-17H,1-3H3;3*1-13H;7H,4-6H2,1-3H3,(H,15,16,17);5H,4H2,1-3H3,(H,16,17,18);6-7H,3-5H2,1-2H3,(H,14,15,16);6H,3-5H2,1-2H3,(H,14,15,16);4,6H,3H2,1-2H3,(H,15,16,17);2*1H4/q5*+1;;;;;;;/p-5.
What are the key properties of bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;methane;1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(10-phenylphenoxathiin-10-ium);1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate?
bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;methane;1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(10-phenylphenoxathiin-10-ium);1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate has a molecular weight of 3043.46 g/mol, XLogP of 35.30, 40 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[2-(2-methylbutanoyloxy)ethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate;methane;1,1,3,3,3-pentafluoro-2-(2-methylbutanoyloxy)propane-1-sulfonate;tris(10-phenylphenoxathiin-10-ium);1,1,2-trifluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate is sourced from PubChem (CID 159607493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).