2-[4-(12-acetyloxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-[4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)

C283H306F28O56S18 — CID 160827374

IUPAC2-[4-(12-acetyloxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-[4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)
SMILESCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC(=O)OC1CC2C(C(=O)CC3CC(=O)CCC32C)C2CCC(C(C)CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12C.CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])CCC12.CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2cccc3ccccc23)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H47F5O11S.C29H39F5O9S.C22H17S.C22H23S.C20H19S.2C19H17S.C18H14FS.C18H14OS.2C18H15S.6C7H12F2O5S.C5H5F5O5S/c1-16(7-10-27(42)49-29(32(34,35)36)33(37,38)50(43,44)45)22-8-9-23-28-24(15-26(31(22,23)6)48-19(4)41)30(5)12-11-21(46-17(2)39)13-20(30)14-25(28)47-18(3)40;1-14(5-8-23(38)43-25(28(30,31)32)29(33,34)44(39,40)41)18-6-7-19-24-20(13-22(27(18,19)4)42-15(2)35)26(3)10-9-17(36)11-16(26)12-21(24)37;1-3-12-19(13-4-1)23(20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22;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;1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6*1-6(2,3)5(10)14-4-7(8,9)15(11,12)13;1-2(11)15-3(4(6,7)8)5(9,10)16(12,13)14/h16,20-26,28-29H,7-15H2,1-6H3,(H,43,44,45);14,16,18-20,22,24-25H,5-13H2,1-4H3,(H,39,40,41);1-17H;4-17H,1-3H3;3-15H,1-2H3;2*2-15H,1H3;2*1-14H;2*1-15H;6*4H2,1-3H3,(H,11,12,13);3H,1H3,(H,12,13,14)/q;;6*+1;;2*+1;;;;;;;/p-8
InChIKeySGIZNNBMZSCONR-UHFFFAOYSA-F
MW5712.66 g/mol
LogP62.12
Rot. Bonds66

About 2-[4-(12-acetyloxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-[4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)

2-[4-(12-acetyloxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-[4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium) (PubChem CID 160827374) has the molecular formula C283H306F28O56S18 and a molecular weight of 5712.66 g/mol. Its IUPAC name is 2-[4-(12-acetyloxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-[4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium).

Molecular Properties

Compound Name2-[4-(12-acetyloxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-[4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)
PubChem CID160827374
Molecular FormulaC283H306F28O56S18
Molecular Weight5712.66 g/mol
Exact Mass5707.56
IUPAC Name2-[4-(12-acetyloxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-[4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)
SMILESCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC(=O)OC1CC2C(C(=O)CC3CC(=O)CCC32C)C2CCC(C(C)CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12C.CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])CCC12.CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2cccc3ccccc23)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H47F5O11S.C29H39F5O9S.C22H17S.C22H23S.C20H19S.2C19H17S.C18H14FS.C18H14OS.2C18H15S.6C7H12F2O5S.C5H5F5O5S/c1-16(7-10-27(42)49-29(32(34,35)36)33(37,38)50(43,44)45)22-8-9-23-28-24(15-26(31(22,23)6)48-19(4)41)30(5)12-11-21(46-17(2)39)13-20(30)14-25(28)47-18(3)40;1-14(5-8-23(38)43-25(28(30,31)32)29(33,34)44(39,40)41)18-6-7-19-24-20(13-22(27(18,19)4)42-15(2)35)26(3)10-9-17(36)11-16(26)12-21(24)37;1-3-12-19(13-4-1)23(20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22;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;1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6*1-6(2,3)5(10)14-4-7(8,9)15(11,12)13;1-2(11)15-3(4(6,7)8)5(9,10)16(12,13)14/h16,20-26,28-29H,7-15H2,1-6H3,(H,43,44,45);14,16,18-20,22,24-25H,5-13H2,1-4H3,(H,39,40,41);1-17H;4-17H,1-3H3;3-15H,1-2H3;2*2-15H,1H3;2*1-14H;2*1-15H;6*4H2,1-3H3,(H,11,12,13);3H,1H3,(H,12,13,14)/q;;6*+1;;2*+1;;;;;;;/p-8
InChIKeySGIZNNBMZSCONR-UHFFFAOYSA-F
XLogP62.12
TPSA911.07 Ų
H-Bond Donors1
H-Bond Acceptors56
Rotatable Bonds66
Heavy Atoms385
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005712.66
LogP ≤ 562.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1056

Analyze 2-[4-(12-acetyloxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-[4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(12-acetyloxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-[4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)?
The IUPAC name of 2-[4-(12-acetyloxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-[4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium) (CID 160827374) is 2-[4-(12-acetyloxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-[4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium).
What is the SMILES notation for 2-[4-(12-acetyloxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-[4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)?
The canonical SMILES for 2-[4-(12-acetyloxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-[4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium) is CC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC(=O)OC1CC2C(C(=O)CC3CC(=O)CCC32C)C2CCC(C(C)CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C12C.CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])CCC12.CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1cc(C)cc([S+](c2ccccc2)c2ccccc2)c1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Fc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2cccc3ccccc23)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[4-(12-acetyloxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-[4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)?
The InChIKey is SGIZNNBMZSCONR-UHFFFAOYSA-F. The full InChI is InChI=1S/C33H47F5O11S.C29H39F5O9S.C22H17S.C22H23S.C20H19S.2C19H17S.C18H14FS.C18H14OS.2C18H15S.6C7H12F2O5S.C5H5F5O5S/c1-16(7-10-27(42)49-29(32(34,35)36)33(37,38)50(43,44)45)22-8-9-23-28-24(15-26(31(22,23)6)48-19(4)41)30(5)12-11-21(46-17(2)39)13-20(30)14-25(28)47-18(3)40;1-14(5-8-23(38)43-25(28(30,31)32)29(33,34)44(39,40)41)18-6-7-19-24-20(13-22(27(18,19)4)42-15(2)35)26(3)10-9-17(36)11-16(26)12-21(24)37;1-3-12-19(13-4-1)23(20-14-5-2-6-15-20)22-17-9-11-18-10-7-8-16-21(18)22;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;1-16-13-17(2)15-20(14-16)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19;2*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;6*1-6(2,3)5(10)14-4-7(8,9)15(11,12)13;1-2(11)15-3(4(6,7)8)5(9,10)16(12,13)14/h16,20-26,28-29H,7-15H2,1-6H3,(H,43,44,45);14,16,18-20,22,24-25H,5-13H2,1-4H3,(H,39,40,41);1-17H;4-17H,1-3H3;3-15H,1-2H3;2*2-15H,1H3;2*1-14H;2*1-15H;6*4H2,1-3H3,(H,11,12,13);3H,1H3,(H,12,13,14)/q;;6*+1;;2*+1;;;;;;;/p-8.
What are the key properties of 2-[4-(12-acetyloxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-[4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)?
2-[4-(12-acetyloxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-[4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium) has a molecular weight of 5712.66 g/mol, XLogP of 62.12, 66 rotatable bonds, 1 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(12-acetyloxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-acetyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;(3,5-dimethylphenyl)-diphenylsulfanium;hexakis(2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate);(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;bis((4-methylphenyl)-diphenylsulfanium);naphthalen-1-yl(diphenyl)sulfanium;1,1,3,3,3-pentafluoro-2-[4-(3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 160827374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).