2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate

C97H109F3O14S6 — CID 159563680

IUPAC2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.O=C1C2CC3CC1CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C29H33F3O4S2.C22H23S.C18H13OS.C15H24O3S.C13H18O6S/c1-27(2,3)20-7-13-23(14-8-20)37(24-15-9-21(10-16-24)28(4,5)6)25-17-11-22(12-18-25)36-26(29(30,31)32)19-38(33,34)35;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;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;14-11-9-3-8-4-10(11)7-13(5-8,6-9)12(15)19-1-2-20(16,17)18/h7-18,26H,19H2,1-6H3;4-17H,1-3H3;1-13H;7-11H,1-6H3,(H,16,17,18);8-10H,1-7H2,(H,16,17,18)/q;2*+1;;/p-2
InChIKeyMGXZPUGZBAYVMW-UHFFFAOYSA-L
MW1748.32 g/mol
LogP22.63
Rot. Bonds19

About 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate

2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 159563680) has the molecular formula C97H109F3O14S6 and a molecular weight of 1748.32 g/mol. Its IUPAC name is 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID159563680
Molecular FormulaC97H109F3O14S6
Molecular Weight1748.32 g/mol
Exact Mass1746.61
IUPAC Name2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.O=C1C2CC3CC1CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C29H33F3O4S2.C22H23S.C18H13OS.C15H24O3S.C13H18O6S/c1-27(2,3)20-7-13-23(14-8-20)37(24-15-9-21(10-16-24)28(4,5)6)25-17-11-22(12-18-25)36-26(29(30,31)32)19-38(33,34)35;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;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;14-11-9-3-8-4-10(11)7-13(5-8,6-9)12(15)19-1-2-20(16,17)18/h7-18,26H,19H2,1-6H3;4-17H,1-3H3;1-13H;7-11H,1-6H3,(H,16,17,18);8-10H,1-7H2,(H,16,17,18)/q;2*+1;;/p-2
InChIKeyMGXZPUGZBAYVMW-UHFFFAOYSA-L
XLogP22.63
TPSA233.43 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001748.32
LogP ≤ 522.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate with MolForge

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Related Compounds

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
(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(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
2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;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]-1,1-difluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
CID 157364320
1-(3,3-Difluorobutyl)adamantane;2,2-difluorobutyl adamantane-1-carboxylate;1-(3-fluorobutyl)adamantane;1-(4-methoxyphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;(4-methoxyphenyl)-diphenylsulfanium;2,4,6-tricyclohexylbenzenesulfonate;bis(triphenylsulfanium)
CID 157382617
2-[3-(2-Methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;bis(triphenylsulfanium)
CID 157429231
2-[4-Bis(4-tert-butylphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyl)oxypropane-1-sulfonic acid;triphenylsulfanium
CID 157433688
Tris(2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-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;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;5-phenylthianthren-5-ium
CID 157491789
(4-Hydroxyphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
CID 157529234
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;10-phenylphenoxathiin-10-ium
CID 157541040

Frequently Asked Questions

What is the IUPAC name of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate (CID 159563680) is 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)(C)c1ccc([S+](c2ccc(OC(CS(=O)(=O)[O-])C(F)(F)F)cc2)c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)c1cc(C(C)C)c(S(=O)(=O)[O-])c(C(C)C)c1.O=C1C2CC3CC1CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is MGXZPUGZBAYVMW-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H33F3O4S2.C22H23S.C18H13OS.C15H24O3S.C13H18O6S/c1-27(2,3)20-7-13-23(14-8-20)37(24-15-9-21(10-16-24)28(4,5)6)25-17-11-22(12-18-25)36-26(29(30,31)32)19-38(33,34)35;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;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;14-11-9-3-8-4-10(11)7-13(5-8,6-9)12(15)19-1-2-20(16,17)18/h7-18,26H,19H2,1-6H3;4-17H,1-3H3;1-13H;7-11H,1-6H3,(H,16,17,18);8-10H,1-7H2,(H,16,17,18)/q;2*+1;;/p-2.
What are the key properties of 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate?
2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 1748.32 g/mol, XLogP of 22.63, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bis(4-tert-butylphenyl)sulfoniophenoxy]-3,3,3-trifluoropropane-1-sulfonate;(4-tert-butylphenyl)-diphenylsulfanium;2-(4-oxoadamantane-1-carbonyl)oxyethanesulfonate;10-phenylphenoxathiin-10-ium;2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 159563680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).