bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate

C107H120F5O13S5+ — CID 159125520

IUPACbis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccc(OC(C(C)(F)F)C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC(CCC(=O)OCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C30H34F5OS.C26H38O8S.C18H13OS.C18H13S.C15H24O3S/c1-27(2,3)20-8-14-23(15-9-20)37(24-16-10-21(11-17-24)28(4,5)6)25-18-12-22(13-19-25)36-26(29(7,31)32)30(33,34)35;1-15(4-7-23(30)34-10-11-35(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(27)12-16(25)13-21(24)28;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h8-19,26H,1-7H3;15-16,18-20,24H,4-14H2,1-3H3,(H,31,32,33);1-13H;1-13H;7-11H,1-6H3,(H,16,17,18)/q+1;;2*+1;/p-2/t;15?,16-,18+,19-,20-,24-,25-,26+;;;/m.0.../s1
InChIKeyKGFKZPDAZXETSR-PGZQTPPJSA-L
MW1869.45 g/mol
LogP27.00
Rot. Bonds19

About bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate

bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 159125520) has the molecular formula C107H120F5O13S5+ and a molecular weight of 1869.45 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID159125520
Molecular FormulaC107H120F5O13S5+
Molecular Weight1869.45 g/mol
Exact Mass1867.72
IUPAC Namebis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccc(OC(C(C)(F)F)C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC(CCC(=O)OCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C30H34F5OS.C26H38O8S.C18H13OS.C18H13S.C15H24O3S/c1-27(2,3)20-8-14-23(15-9-20)37(24-16-10-21(11-17-24)28(4,5)6)25-18-12-22(13-19-25)36-26(29(7,31)32)30(33,34)35;1-15(4-7-23(30)34-10-11-35(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(27)12-16(25)13-21(24)28;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h8-19,26H,1-7H3;15-16,18-20,24H,4-14H2,1-3H3,(H,31,32,33);1-13H;1-13H;7-11H,1-6H3,(H,16,17,18)/q+1;;2*+1;/p-2/t;15?,16-,18+,19-,20-,24-,25-,26+;;;/m.0.../s1
InChIKeyKGFKZPDAZXETSR-PGZQTPPJSA-L
XLogP27.00
TPSA210.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001869.45
LogP ≤ 527.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate with MolForge

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Related Compounds

4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate
CID 86664298
5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712464
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712475
2-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339676
[4-[5-[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-yl]oxysulfonyl-3,3,4,4-tetrafluorobutyl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 140636022
[4-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-3,3,4,4-tetrafluorobutyl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 140636025
[1,1,1,3,3-pentafluoro-3-[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thian-1-yl]oxysulfonylpropan-2-yl] (4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 154615084
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid;5-(4-ethylphenyl)dibenzothiophen-5-ium;2-methylbicyclo[2.2.1]heptane;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium;bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);10-phenylphenoxathiin-10-ium;tris(2,4,6-tri(propan-2-yl)benzenesulfonic acid)
CID 157056422
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;bis(2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonic acid);benzenesulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium;4-methylbenzenesulfonate;2-methylbicyclo[2.2.1]heptane;pentakis(triphenylsulfanium)
CID 157081285
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
2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;3,3-difluorobutan-2-yl 4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;5-phenyldibenzothiophen-5-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide;triphenylsulfanium
CID 157246456
tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(4-fluorophenyl)-diphenylsulfanium;(4-hydroxyphenyl)-diphenylsulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbonyloxy)propane-1-sulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium;10-phenyl-9H-thioxanthen-10-ium;bis(triphenylsulfanium)
CID 157261174

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate (CID 159125520) is bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)(C)c1ccc([S+](c2ccc(OC(C(C)(F)F)C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.CC(CCC(=O)OCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is KGFKZPDAZXETSR-PGZQTPPJSA-L. The full InChI is InChI=1S/C30H34F5OS.C26H38O8S.C18H13OS.C18H13S.C15H24O3S/c1-27(2,3)20-8-14-23(15-9-20)37(24-16-10-21(11-17-24)28(4,5)6)25-18-12-22(13-19-25)36-26(29(7,31)32)30(33,34)35;1-15(4-7-23(30)34-10-11-35(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(27)12-16(25)13-21(24)28;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h8-19,26H,1-7H3;15-16,18-20,24H,4-14H2,1-3H3,(H,31,32,33);1-13H;1-13H;7-11H,1-6H3,(H,16,17,18)/q+1;;2*+1;/p-2/t;15?,16-,18+,19-,20-,24-,25-,26+;;;/m.0.../s1.
What are the key properties of bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate?
bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 1869.45 g/mol, XLogP of 27.00, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]ethanesulfonate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 159125520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).