bis(bis(4-tert-butylphenyl)-(4-methoxyphenyl)sulfanium);bis(bis(4-ethylphenyl)-(4-methylphenyl)sulfanium);bis((4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium);1,1-difluoro-2-oxo-2-propoxyethanesulfonate;2-[2-[(2-ethoxy-2-oxoethyl)-[2-(2-fluoropropanoyloxy)ethyl]amino]ethoxy]-1-fluoro-2-oxoethanesulfonate;4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropyl)sulfonylpiperazine-1-carboxylate

C175H208F10N4O24S11+2 — CID 167666551

IUPACbis(bis(4-tert-butylphenyl)-(4-methoxyphenyl)sulfanium);bis(bis(4-ethylphenyl)-(4-methylphenyl)sulfanium);bis((4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium);1,1-difluoro-2-oxo-2-propoxyethanesulfonate;2-[2-[(2-ethoxy-2-oxoethyl)-[2-(2-fluoropropanoyloxy)ethyl]amino]ethoxy]-1-fluoro-2-oxoethanesulfonate;4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropyl)sulfonylpiperazine-1-carboxylate
SMILESCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCOC(=O)CN(CCOC(=O)C(C)F)CCOC(=O)C(F)S(=O)(=O)[O-].CCc1ccc([S+](c2ccc(C)cc2)c2ccc(CC)cc2)cc1.CCc1ccc([S+](c2ccc(C)cc2)c2ccc(CC)cc2)cc1.COc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.COc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C(=O)[O-])CC1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/2C27H33OS.2C24H27S.2C23H25S.C13H21F2NO9S.C9H12F6N3O8S3.C5H8F2O5S/c2*1-26(2,3)20-8-14-23(15-9-20)29(25-18-12-22(28-7)13-19-25)24-16-10-21(11-17-24)27(4,5)6;2*1-18-6-12-21(13-7-18)25(22-14-8-19(2)9-15-22)23-16-10-20(11-17-23)24(3,4)5;2*1-4-19-8-14-22(15-9-19)24(21-12-6-18(3)7-13-21)23-16-10-20(5-2)11-17-23;1-3-23-10(17)8-16(4-6-24-12(18)9(2)14)5-7-25-13(19)11(15)26(20,21)22;1-27(21,22)16-28(23,24)8(12,13)7(10,11)9(14,15)29(25,26)18-4-2-17(3-5-18)6(19)20;1-2-3-12-4(8)5(6,7)13(9,10)11/h2*8-19H,1-7H3;2*6-17H,1-5H3;2*6-17H,4-5H2,1-3H3;9,11H,3-8H2,1-2H3,(H,20,21,22);2-5H2,1H3,(H,19,20);2-3H2,1H3,(H,9,10,11)/q6*+1;;-1;/p-3
InChIKeySSPHRMRZFWJNRA-UHFFFAOYSA-K
MW3294.31 g/mol
LogP38.57
Rot. Bonds47

About bis(bis(4-tert-butylphenyl)-(4-methoxyphenyl)sulfanium);bis(bis(4-ethylphenyl)-(4-methylphenyl)sulfanium);bis((4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium);1,1-difluoro-2-oxo-2-propoxyethanesulfonate;2-[2-[(2-ethoxy-2-oxoethyl)-[2-(2-fluoropropanoyloxy)ethyl]amino]ethoxy]-1-fluoro-2-oxoethanesulfonate;4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropyl)sulfonylpiperazine-1-carboxylate

bis(bis(4-tert-butylphenyl)-(4-methoxyphenyl)sulfanium);bis(bis(4-ethylphenyl)-(4-methylphenyl)sulfanium);bis((4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium);1,1-difluoro-2-oxo-2-propoxyethanesulfonate;2-[2-[(2-ethoxy-2-oxoethyl)-[2-(2-fluoropropanoyloxy)ethyl]amino]ethoxy]-1-fluoro-2-oxoethanesulfonate;4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropyl)sulfonylpiperazine-1-carboxylate (PubChem CID 167666551) has the molecular formula C175H208F10N4O24S11+2 and a molecular weight of 3294.31 g/mol. Its IUPAC name is bis(bis(4-tert-butylphenyl)-(4-methoxyphenyl)sulfanium);bis(bis(4-ethylphenyl)-(4-methylphenyl)sulfanium);bis((4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium);1,1-difluoro-2-oxo-2-propoxyethanesulfonate;2-[2-[(2-ethoxy-2-oxoethyl)-[2-(2-fluoropropanoyloxy)ethyl]amino]ethoxy]-1-fluoro-2-oxoethanesulfonate;4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebis(bis(4-tert-butylphenyl)-(4-methoxyphenyl)sulfanium);bis(bis(4-ethylphenyl)-(4-methylphenyl)sulfanium);bis((4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium);1,1-difluoro-2-oxo-2-propoxyethanesulfonate;2-[2-[(2-ethoxy-2-oxoethyl)-[2-(2-fluoropropanoyloxy)ethyl]amino]ethoxy]-1-fluoro-2-oxoethanesulfonate;4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropyl)sulfonylpiperazine-1-carboxylate
PubChem CID167666551
Molecular FormulaC175H208F10N4O24S11+2
Molecular Weight3294.31 g/mol
Exact Mass3291.19
IUPAC Namebis(bis(4-tert-butylphenyl)-(4-methoxyphenyl)sulfanium);bis(bis(4-ethylphenyl)-(4-methylphenyl)sulfanium);bis((4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium);1,1-difluoro-2-oxo-2-propoxyethanesulfonate;2-[2-[(2-ethoxy-2-oxoethyl)-[2-(2-fluoropropanoyloxy)ethyl]amino]ethoxy]-1-fluoro-2-oxoethanesulfonate;4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropyl)sulfonylpiperazine-1-carboxylate
SMILESCCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCOC(=O)CN(CCOC(=O)C(C)F)CCOC(=O)C(F)S(=O)(=O)[O-].CCc1ccc([S+](c2ccc(C)cc2)c2ccc(CC)cc2)cc1.CCc1ccc([S+](c2ccc(C)cc2)c2ccc(CC)cc2)cc1.COc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.COc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C(=O)[O-])CC1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/2C27H33OS.2C24H27S.2C23H25S.C13H21F2NO9S.C9H12F6N3O8S3.C5H8F2O5S/c2*1-26(2,3)20-8-14-23(15-9-20)29(25-18-12-22(28-7)13-19-25)24-16-10-21(11-17-24)27(4,5)6;2*1-18-6-12-21(13-7-18)25(22-14-8-19(2)9-15-22)23-16-10-20(11-17-23)24(3,4)5;2*1-4-19-8-14-22(15-9-19)24(21-12-6-18(3)7-13-21)23-16-10-20(5-2)11-17-23;1-3-23-10(17)8-16(4-6-24-12(18)9(2)14)5-7-25-13(19)11(15)26(20,21)22;1-27(21,22)16-28(23,24)8(12,13)7(10,11)9(14,15)29(25,26)18-4-2-17(3-5-18)6(19)20;1-2-3-12-4(8)5(6,7)13(9,10)11/h2*8-19H,1-7H3;2*6-17H,1-5H3;2*6-17H,4-5H2,1-3H3;9,11H,3-8H2,1-2H3,(H,20,21,22);2-5H2,1H3,(H,19,20);2-3H2,1H3,(H,9,10,11)/q6*+1;;-1;/p-3
InChIKeySSPHRMRZFWJNRA-UHFFFAOYSA-K
XLogP38.57
TPSA404.43 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds47
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003294.31
LogP ≤ 538.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

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

Analyze bis(bis(4-tert-butylphenyl)-(4-methoxyphenyl)sulfanium);bis(bis(4-ethylphenyl)-(4-methylphenyl)sulfanium);bis((4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium);1,1-difluoro-2-oxo-2-propoxyethanesulfonate;2-[2-[(2-ethoxy-2-oxoethyl)-[2-(2-fluoropropanoyloxy)ethyl]amino]ethoxy]-1-fluoro-2-oxoethanesulfonate;4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropyl)sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

[1-Cyclohexyl-2-(2-methylbut-3-en-2-yloxy)-2-oxoethyl]-bis(4-methoxyphenyl)sulfanium;2,2-difluoro-1-piperidin-1-ylpropan-1-one;[1-(2,3-dimethylbutan-2-yloxy)-3-methyl-1-oxobutan-2-yl]-bis(2,4-dimethylphenyl)sulfanium;(1,1,2,2,3,3-hexafluoro-3-phenoxysulfonylpropyl)sulfonyl-methylsulfonylazanide;[1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-diphenylsulfanium;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
CID 159571221
3-(4-Acetylpiperazin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;3-(1-adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[1-[2-(1-adamantyl)propan-2-yloxy]-1-oxobutan-2-yl]-bis(2,4-dimethylphenyl)sulfanium;[1-(2-cyclohexylpropan-2-yloxycarbonyl)cyclopentyl]-(2,4-dimethylphenyl)-(2,4,6-trimethylphenyl)sulfanium;[1-(2-cyclopentylpropan-2-yloxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;[1-(1,1-dicyclohexylethoxy)-1-oxopropan-2-yl]-bis(4-methoxyphenyl)sulfanium;1-(1,1-difluoroethylsulfonyl)piperidine;[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-methylsulfonylazanide
CID 159906384
4-(Adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium
CID 161393870
Bis(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);3-(1-adamantyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[4-[1,5-bis(dimethylamino)pentan-3-yl]phenyl]-diphenylsulfanium;[4-[(dimethylamino)methoxy]phenyl]-diphenylsulfanium;phenyl-bis[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium
CID 164949780
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;4-(adamantane-1-carbonyloxy)-1,1,2,2,3,3,5,5,5-nonafluoropentane-1-sulfonate;3-(1-adamantyl)-1,1-difluoro-2-oxopropane-1-sulfonate;[4-[[2-(dimethylamino)acetyl]oxymethyl]phenyl]-diphenylsulfanium;diphenyl-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanium;[4-[7-(dipropylamino)heptoxy]phenyl]-diphenylsulfanium
CID 165095918

Frequently Asked Questions

What is the IUPAC name of bis(bis(4-tert-butylphenyl)-(4-methoxyphenyl)sulfanium);bis(bis(4-ethylphenyl)-(4-methylphenyl)sulfanium);bis((4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium);1,1-difluoro-2-oxo-2-propoxyethanesulfonate;2-[2-[(2-ethoxy-2-oxoethyl)-[2-(2-fluoropropanoyloxy)ethyl]amino]ethoxy]-1-fluoro-2-oxoethanesulfonate;4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of bis(bis(4-tert-butylphenyl)-(4-methoxyphenyl)sulfanium);bis(bis(4-ethylphenyl)-(4-methylphenyl)sulfanium);bis((4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium);1,1-difluoro-2-oxo-2-propoxyethanesulfonate;2-[2-[(2-ethoxy-2-oxoethyl)-[2-(2-fluoropropanoyloxy)ethyl]amino]ethoxy]-1-fluoro-2-oxoethanesulfonate;4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropyl)sulfonylpiperazine-1-carboxylate (CID 167666551) is bis(bis(4-tert-butylphenyl)-(4-methoxyphenyl)sulfanium);bis(bis(4-ethylphenyl)-(4-methylphenyl)sulfanium);bis((4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium);1,1-difluoro-2-oxo-2-propoxyethanesulfonate;2-[2-[(2-ethoxy-2-oxoethyl)-[2-(2-fluoropropanoyloxy)ethyl]amino]ethoxy]-1-fluoro-2-oxoethanesulfonate;4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for bis(bis(4-tert-butylphenyl)-(4-methoxyphenyl)sulfanium);bis(bis(4-ethylphenyl)-(4-methylphenyl)sulfanium);bis((4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium);1,1-difluoro-2-oxo-2-propoxyethanesulfonate;2-[2-[(2-ethoxy-2-oxoethyl)-[2-(2-fluoropropanoyloxy)ethyl]amino]ethoxy]-1-fluoro-2-oxoethanesulfonate;4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for bis(bis(4-tert-butylphenyl)-(4-methoxyphenyl)sulfanium);bis(bis(4-ethylphenyl)-(4-methylphenyl)sulfanium);bis((4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium);1,1-difluoro-2-oxo-2-propoxyethanesulfonate;2-[2-[(2-ethoxy-2-oxoethyl)-[2-(2-fluoropropanoyloxy)ethyl]amino]ethoxy]-1-fluoro-2-oxoethanesulfonate;4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropyl)sulfonylpiperazine-1-carboxylate is CCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCOC(=O)CN(CCOC(=O)C(C)F)CCOC(=O)C(F)S(=O)(=O)[O-].CCc1ccc([S+](c2ccc(C)cc2)c2ccc(CC)cc2)cc1.CCc1ccc([S+](c2ccc(C)cc2)c2ccc(CC)cc2)cc1.COc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.COc1ccc([S+](c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCN(C(=O)[O-])CC1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C(C)(C)C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of bis(bis(4-tert-butylphenyl)-(4-methoxyphenyl)sulfanium);bis(bis(4-ethylphenyl)-(4-methylphenyl)sulfanium);bis((4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium);1,1-difluoro-2-oxo-2-propoxyethanesulfonate;2-[2-[(2-ethoxy-2-oxoethyl)-[2-(2-fluoropropanoyloxy)ethyl]amino]ethoxy]-1-fluoro-2-oxoethanesulfonate;4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is SSPHRMRZFWJNRA-UHFFFAOYSA-K. The full InChI is InChI=1S/2C27H33OS.2C24H27S.2C23H25S.C13H21F2NO9S.C9H12F6N3O8S3.C5H8F2O5S/c2*1-26(2,3)20-8-14-23(15-9-20)29(25-18-12-22(28-7)13-19-25)24-16-10-21(11-17-24)27(4,5)6;2*1-18-6-12-21(13-7-18)25(22-14-8-19(2)9-15-22)23-16-10-20(11-17-23)24(3,4)5;2*1-4-19-8-14-22(15-9-19)24(21-12-6-18(3)7-13-21)23-16-10-20(5-2)11-17-23;1-3-23-10(17)8-16(4-6-24-12(18)9(2)14)5-7-25-13(19)11(15)26(20,21)22;1-27(21,22)16-28(23,24)8(12,13)7(10,11)9(14,15)29(25,26)18-4-2-17(3-5-18)6(19)20;1-2-3-12-4(8)5(6,7)13(9,10)11/h2*8-19H,1-7H3;2*6-17H,1-5H3;2*6-17H,4-5H2,1-3H3;9,11H,3-8H2,1-2H3,(H,20,21,22);2-5H2,1H3,(H,19,20);2-3H2,1H3,(H,9,10,11)/q6*+1;;-1;/p-3.
What are the key properties of bis(bis(4-tert-butylphenyl)-(4-methoxyphenyl)sulfanium);bis(bis(4-ethylphenyl)-(4-methylphenyl)sulfanium);bis((4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium);1,1-difluoro-2-oxo-2-propoxyethanesulfonate;2-[2-[(2-ethoxy-2-oxoethyl)-[2-(2-fluoropropanoyloxy)ethyl]amino]ethoxy]-1-fluoro-2-oxoethanesulfonate;4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropyl)sulfonylpiperazine-1-carboxylate?
bis(bis(4-tert-butylphenyl)-(4-methoxyphenyl)sulfanium);bis(bis(4-ethylphenyl)-(4-methylphenyl)sulfanium);bis((4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium);1,1-difluoro-2-oxo-2-propoxyethanesulfonate;2-[2-[(2-ethoxy-2-oxoethyl)-[2-(2-fluoropropanoyloxy)ethyl]amino]ethoxy]-1-fluoro-2-oxoethanesulfonate;4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 3294.31 g/mol, XLogP of 38.57, 47 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis(4-tert-butylphenyl)-(4-methoxyphenyl)sulfanium);bis(bis(4-ethylphenyl)-(4-methylphenyl)sulfanium);bis((4-tert-butylphenyl)-bis(4-methylphenyl)sulfanium);1,1-difluoro-2-oxo-2-propoxyethanesulfonate;2-[2-[(2-ethoxy-2-oxoethyl)-[2-(2-fluoropropanoyloxy)ethyl]amino]ethoxy]-1-fluoro-2-oxoethanesulfonate;4-(1,1,2,2,3,3-hexafluoro-3-methylsulfonylazanidylsulfonylpropyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 167666551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).