2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;bis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium)

C164H194F8O14S7+4 — CID 158621362

IUPAC2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;bis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium)
SMILESCOc1cccc([S+](c2cccc(CO)c2)c2cccc(CO)c2)c1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)S(=O)(=O)O.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H36F6O6S2.2C25H38.C21H21O3S.3C18H15S.C12H16F2O5S/c28-25(29,26(30,31)40(34,35)36)27(32,33)41(37,38)39-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;1-24-18-7-4-10-21(13-18)25(19-8-2-5-16(11-19)14-22)20-9-3-6-17(12-20)15-23;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,20(16,17)18)11(15)19-10-8-2-6-1-7(4-8)5-9(10)3-6/h16-20H,1-15H2,(H,34,35,36);2*17-18,20-22H,2-16H2,1H3;2-13,22-23H,14-15H2,1H3;3*1-15H;6-10H,1-5H2,(H,16,17,18)/q;;;4*+1;
InChIKeyHYAOIGKNDKBGNY-UHFFFAOYSA-N
MW2765.79 g/mol
LogP44.48
Rot. Bonds33

About 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;bis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium)

2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;bis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium) (PubChem CID 158621362) has the molecular formula C164H194F8O14S7+4 and a molecular weight of 2765.79 g/mol. Its IUPAC name is 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;bis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium).

Molecular Properties

Compound Name2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;bis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium)
PubChem CID158621362
Molecular FormulaC164H194F8O14S7+4
Molecular Weight2765.79 g/mol
Exact Mass2763.24
IUPAC Name2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;bis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium)
SMILESCOc1cccc([S+](c2cccc(CO)c2)c2cccc(CO)c2)c1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)S(=O)(=O)O.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H36F6O6S2.2C25H38.C21H21O3S.3C18H15S.C12H16F2O5S/c28-25(29,26(30,31)40(34,35)36)27(32,33)41(37,38)39-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;1-24-18-7-4-10-21(13-18)25(19-8-2-5-16(11-19)14-22)20-9-3-6-17(12-20)15-23;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,20(16,17)18)11(15)19-10-8-2-6-1-7(4-8)5-9(10)3-6/h16-20H,1-15H2,(H,34,35,36);2*17-18,20-22H,2-16H2,1H3;2-13,22-23H,14-15H2,1H3;3*1-15H;6-10H,1-5H2,(H,16,17,18)/q;;;4*+1;
InChIKeyHYAOIGKNDKBGNY-UHFFFAOYSA-N
XLogP44.48
TPSA228.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002765.79
LogP ≤ 544.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;bis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium)?
The IUPAC name of 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;bis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium) (CID 158621362) is 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;bis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium).
What is the SMILES notation for 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;bis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium)?
The canonical SMILES for 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;bis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium) is COc1cccc([S+](c2cccc(CO)c2)c2cccc(CO)c2)c1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=C(OC1C2CC3CC(C2)CC1C3)C(F)(F)S(=O)(=O)O.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;bis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium)?
The InChIKey is HYAOIGKNDKBGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F6O6S2.2C25H38.C21H21O3S.3C18H15S.C12H16F2O5S/c28-25(29,26(30,31)40(34,35)36)27(32,33)41(37,38)39-24-22(19-12-6-2-7-13-19)16-21(18-10-4-1-5-11-18)17-23(24)20-14-8-3-9-15-20;2*1-19-24(21-13-7-3-8-14-21)17-23(20-11-5-2-6-12-20)18-25(19)22-15-9-4-10-16-22;1-24-18-7-4-10-21(13-18)25(19-8-2-5-16(11-19)14-22)20-9-3-6-17(12-20)15-23;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;13-12(14,20(16,17)18)11(15)19-10-8-2-6-1-7(4-8)5-9(10)3-6/h16-20H,1-15H2,(H,34,35,36);2*17-18,20-22H,2-16H2,1H3;2-13,22-23H,14-15H2,1H3;3*1-15H;6-10H,1-5H2,(H,16,17,18)/q;;;4*+1;.
What are the key properties of 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;bis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium)?
2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;bis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium) has a molecular weight of 2765.79 g/mol, XLogP of 44.48, 33 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyloxy)-1,1-difluoro-2-oxoethanesulfonic acid;bis[3-(hydroxymethyl)phenyl]-(3-methoxyphenyl)sulfanium;1,1,2,2,3,3-hexafluoro-3-(2,4,6-tricyclohexylphenoxy)sulfonylpropane-1-sulfonic acid;bis(1,3,5-tricyclohexyl-2-methylbenzene);tris(triphenylsulfanium) is sourced from PubChem (CID 158621362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).