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

C64H55F7O12S4 — CID 158660573

IUPAC5-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
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H23F3O7S.C18H13S.C18H15S.C10H6F4O5S/c1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;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;1-3(2)10(15)19-8-4(11)6(13)9(20(16,17)18)7(14)5(8)12/h11-13H,1,3-9H2,2H3,(H,24,25,26);1-13H;1-15H;1H2,2H3,(H,16,17,18)/q;2*+1;/p-2
InChIKeyICRYNYKFLQUGTR-UHFFFAOYSA-L
MW1277.39 g/mol
LogP14.61
Rot. Bonds13

About 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

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 (PubChem CID 158660573) has the molecular formula C64H55F7O12S4 and a molecular weight of 1277.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID158660573
Molecular FormulaC64H55F7O12S4
Molecular Weight1277.39 g/mol
Exact Mass1276.25
IUPAC Name5-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
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H23F3O7S.C18H13S.C18H15S.C10H6F4O5S/c1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;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;1-3(2)10(15)19-8-4(11)6(13)9(20(16,17)18)7(14)5(8)12/h11-13H,1,3-9H2,2H3,(H,24,25,26);1-13H;1-15H;1H2,2H3,(H,16,17,18)/q;2*+1;/p-2
InChIKeyICRYNYKFLQUGTR-UHFFFAOYSA-L
XLogP14.61
TPSA193.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.39
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664293
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
CID 87298883
[1-[Diphenyl-(4-prop-2-enoyloxyphenyl)-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 87298885
[2-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 87452571
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 87529620
1,1,3,3,3-Pentafluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;10-phenylphenoxathiin-5-ium
CID 88313228
[4-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-3,4,4-trifluorobutyl] adamantane-1-carboxylate
CID 89858851
[1-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140227569
[1,1,1,3,3,3-Hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylmethyl]propan-2-yl] adamantane-1-carboxylate
CID 140252925
[1,1,1,3,3-Pentafluoro-3-[1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylpropan-2-yl] adamantane-1-carboxylate
CID 140252926

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is ICRYNYKFLQUGTR-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H23F3O7S.C18H13S.C18H15S.C10H6F4O5S/c1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;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;1-3(2)10(15)19-8-4(11)6(13)9(20(16,17)18)7(14)5(8)12/h11-13H,1,3-9H2,2H3,(H,24,25,26);1-13H;1-15H;1H2,2H3,(H,16,17,18)/q;2*+1;/p-2.
What are the key properties of 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?
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 has a molecular weight of 1277.39 g/mol, XLogP of 14.61, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158660573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).