[4-(1-ethylcyclopentyl)oxyphenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);5-phenyldibenzothiophen-5-ium;triphenylsulfanium

C95H70F15I9O18S6 — CID 160721310

IUPAC[4-(1-ethylcyclopentyl)oxyphenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);5-phenyldibenzothiophen-5-ium;triphenylsulfanium
SMILESCCC1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCC1.O=C(CCCOC(=O)c1cc(I)cc(I)c1I)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H27OS.C18H13S.C18H15S.C14H10F5I3O7S.2C10H4F5I3O5S/c1-2-25(19-9-10-20-25)26-21-15-17-24(18-16-21)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)12(14(18,19)30(25,26)27)29-9(23)2-1-3-28-11(24)7-4-6(20)5-8(21)10(7)22;2*11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18/h3-8,11-18H,2,9-10,19-20H2,1H3;1-13H;1-15H;4-5,12H,1-3H2,(H,25,26,27);2*1-2,8H,(H,20,21,22)/q3*+1;;;/p-3
InChIKeyRTDIOIKQHNIQCK-UHFFFAOYSA-K
MW3119.09 g/mol
LogP28.90
Rot. Bonds26

About [4-(1-ethylcyclopentyl)oxyphenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);5-phenyldibenzothiophen-5-ium;triphenylsulfanium

[4-(1-ethylcyclopentyl)oxyphenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);5-phenyldibenzothiophen-5-ium;triphenylsulfanium (PubChem CID 160721310) has the molecular formula C95H70F15I9O18S6 and a molecular weight of 3119.09 g/mol. Its IUPAC name is [4-(1-ethylcyclopentyl)oxyphenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);5-phenyldibenzothiophen-5-ium;triphenylsulfanium.

Molecular Properties

Compound Name[4-(1-ethylcyclopentyl)oxyphenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);5-phenyldibenzothiophen-5-ium;triphenylsulfanium
PubChem CID160721310
Molecular FormulaC95H70F15I9O18S6
Molecular Weight3119.09 g/mol
Exact Mass3117.40
IUPAC Name[4-(1-ethylcyclopentyl)oxyphenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);5-phenyldibenzothiophen-5-ium;triphenylsulfanium
SMILESCCC1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCC1.O=C(CCCOC(=O)c1cc(I)cc(I)c1I)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H27OS.C18H13S.C18H15S.C14H10F5I3O7S.2C10H4F5I3O5S/c1-2-25(19-9-10-20-25)26-21-15-17-24(18-16-21)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)12(14(18,19)30(25,26)27)29-9(23)2-1-3-28-11(24)7-4-6(20)5-8(21)10(7)22;2*11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18/h3-8,11-18H,2,9-10,19-20H2,1H3;1-13H;1-15H;4-5,12H,1-3H2,(H,25,26,27);2*1-2,8H,(H,20,21,22)/q3*+1;;;/p-3
InChIKeyRTDIOIKQHNIQCK-UHFFFAOYSA-K
XLogP28.90
TPSA286.03 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003119.09
LogP ≤ 528.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-Tert-butoxyphenyldiphenylsulfonium 1,1,3,3,3-pentafluoro-2-benzoyloxypropane-1-sulfonate
CID 23149382
[1,1,1,3,3-Pentafluoro-3-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-lambda4-sulfanyl]oxysulfonylpropan-2-yl] benzoate
CID 87275202
4-Butan-2-ylphenol;2-[2,4-diiodo-5-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157178026
4-[(4-Butan-2-ylphenyl)methoxy]benzenesulfonate;bis(4-(2,2-dimethylbutanoyloxy)-1,1,2-trifluorobutane-1-sulfonate);diphenyl-[4-(1-phenylethoxycarbonyl)phenyl]sulfanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium
CID 157657721
2-[4-(4-Diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate
CID 157739139
2-[3,5-Diiodo-2-(2-methylprop-2-enoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(3,5-diiodo-2-prop-2-enoyloxybenzoyl)oxy-3,3,3-trifluoropropane-1-sulfonate;tris(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-(4-iodo-3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate
CID 157814068
bis(bis(4-tert-butylphenyl)iodanium);bis(4-tert-butylphenyl)-[4-(1,1,1,3,3-pentafluorobutan-2-yloxy)phenyl]sulfanium;1,1-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-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]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 158057951
[4-[2-(2,2-Dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate
CID 158338026
(4-Fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
CID 158472854
2-[3,5-Diiodo-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxybenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-fluorophenyl)-phenyliodanium;bis(5-phenyldibenzothiophen-5-ium);bis(3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate)
CID 158638247
5-Phenyldibenzothiophen-5-ium;2,3,5,6-tetrafluoro-4-(2-methylprop-2-enoyloxy)benzenesulfonate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium
CID 158660573
(4-Iodophenyl)-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-(3-prop-2-enoyloxybenzoyl)oxypropane-1-sulfonate
CID 158673585

Frequently Asked Questions

What is the IUPAC name of [4-(1-ethylcyclopentyl)oxyphenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The IUPAC name of [4-(1-ethylcyclopentyl)oxyphenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);5-phenyldibenzothiophen-5-ium;triphenylsulfanium (CID 160721310) is [4-(1-ethylcyclopentyl)oxyphenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);5-phenyldibenzothiophen-5-ium;triphenylsulfanium.
What is the SMILES notation for [4-(1-ethylcyclopentyl)oxyphenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The canonical SMILES for [4-(1-ethylcyclopentyl)oxyphenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);5-phenyldibenzothiophen-5-ium;triphenylsulfanium is CCC1(Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)CCCC1.O=C(CCCOC(=O)c1cc(I)cc(I)c1I)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(1-ethylcyclopentyl)oxyphenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
The InChIKey is RTDIOIKQHNIQCK-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H27OS.C18H13S.C18H15S.C14H10F5I3O7S.2C10H4F5I3O5S/c1-2-25(19-9-10-20-25)26-21-15-17-24(18-16-21)27(22-11-5-3-6-12-22)23-13-7-4-8-14-23;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-13(16,17)12(14(18,19)30(25,26)27)29-9(23)2-1-3-28-11(24)7-4-6(20)5-8(21)10(7)22;2*11-9(12,13)8(10(14,15)24(20,21)22)23-7(19)4-1-3(16)2-5(17)6(4)18/h3-8,11-18H,2,9-10,19-20H2,1H3;1-13H;1-15H;4-5,12H,1-3H2,(H,25,26,27);2*1-2,8H,(H,20,21,22)/q3*+1;;;/p-3.
What are the key properties of [4-(1-ethylcyclopentyl)oxyphenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);5-phenyldibenzothiophen-5-ium;triphenylsulfanium?
[4-(1-ethylcyclopentyl)oxyphenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);5-phenyldibenzothiophen-5-ium;triphenylsulfanium has a molecular weight of 3119.09 g/mol, XLogP of 28.90, 26 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethylcyclopentyl)oxyphenyl]-diphenylsulfanium;1,1,3,3,3-pentafluoro-2-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]propane-1-sulfonate;bis(1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonate);5-phenyldibenzothiophen-5-ium;triphenylsulfanium is sourced from PubChem (CID 160721310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).