[4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;1,3,5-tricyclohexyl-2-methylbenzene;bis(triphenylsulfanium)

C130H149F12O6S5+3 — CID 161327810

IUPAC[4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;1,3,5-tricyclohexyl-2-methylbenzene;bis(triphenylsulfanium)
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.COc1cccc([S+](c2cccc(C)c2)c2cccc(C)c2)c1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H38F6O2S.C25H38.C21H21OS.C20H22F6O3S.2C18H15S/c1-26(29,30)27(31,32)28(33,34)37(35,36)25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;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;1-16-7-4-10-19(13-16)23(20-11-5-8-17(2)14-20)21-12-6-9-18(15-21)22-3;1-17(21,22)19(23,24)20(25,26)30(27,28)29-16-4-2-15(3-5-16)18-9-12-6-13(10-18)8-14(7-12)11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h17-21H,2-16H2,1H3;17-18,20-22H,2-16H2,1H3;4-15H,1-3H3;2-5,12-14H,6-11H2,1H3;2*1-15H/q;;+1;;2*+1
InChIKeyVKZVCAHKVRRQCJ-UHFFFAOYSA-N
MW2195.93 g/mol
LogP38.34
Rot. Bonds26

About [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;1,3,5-tricyclohexyl-2-methylbenzene;bis(triphenylsulfanium)

[4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;1,3,5-tricyclohexyl-2-methylbenzene;bis(triphenylsulfanium) (PubChem CID 161327810) has the molecular formula C130H149F12O6S5+3 and a molecular weight of 2195.93 g/mol. Its IUPAC name is [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;1,3,5-tricyclohexyl-2-methylbenzene;bis(triphenylsulfanium).

Molecular Properties

Compound Name[4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;1,3,5-tricyclohexyl-2-methylbenzene;bis(triphenylsulfanium)
PubChem CID161327810
Molecular FormulaC130H149F12O6S5+3
Molecular Weight2195.93 g/mol
Exact Mass2193.97
IUPAC Name[4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;1,3,5-tricyclohexyl-2-methylbenzene;bis(triphenylsulfanium)
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.COc1cccc([S+](c2cccc(C)c2)c2cccc(C)c2)c1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H38F6O2S.C25H38.C21H21OS.C20H22F6O3S.2C18H15S/c1-26(29,30)27(31,32)28(33,34)37(35,36)25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;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;1-16-7-4-10-19(13-16)23(20-11-5-8-17(2)14-20)21-12-6-9-18(15-21)22-3;1-17(21,22)19(23,24)20(25,26)30(27,28)29-16-4-2-15(3-5-16)18-9-12-6-13(10-18)8-14(7-12)11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h17-21H,2-16H2,1H3;17-18,20-22H,2-16H2,1H3;4-15H,1-3H3;2-5,12-14H,6-11H2,1H3;2*1-15H/q;;+1;;2*+1
InChIKeyVKZVCAHKVRRQCJ-UHFFFAOYSA-N
XLogP38.34
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms153
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002195.93
LogP ≤ 538.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;1,3,5-tricyclohexyl-2-methylbenzene;bis(triphenylsulfanium)?
The IUPAC name of [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;1,3,5-tricyclohexyl-2-methylbenzene;bis(triphenylsulfanium) (CID 161327810) is [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;1,3,5-tricyclohexyl-2-methylbenzene;bis(triphenylsulfanium).
What is the SMILES notation for [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;1,3,5-tricyclohexyl-2-methylbenzene;bis(triphenylsulfanium)?
The canonical SMILES for [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;1,3,5-tricyclohexyl-2-methylbenzene;bis(triphenylsulfanium) is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.COc1cccc([S+](c2cccc(C)c2)c2cccc(C)c2)c1.Cc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;1,3,5-tricyclohexyl-2-methylbenzene;bis(triphenylsulfanium)?
The InChIKey is VKZVCAHKVRRQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F6O2S.C25H38.C21H21OS.C20H22F6O3S.2C18H15S/c1-26(29,30)27(31,32)28(33,34)37(35,36)25-23(20-13-7-3-8-14-20)17-22(19-11-5-2-6-12-19)18-24(25)21-15-9-4-10-16-21;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;1-16-7-4-10-19(13-16)23(20-11-5-8-17(2)14-20)21-12-6-9-18(15-21)22-3;1-17(21,22)19(23,24)20(25,26)30(27,28)29-16-4-2-15(3-5-16)18-9-12-6-13(10-18)8-14(7-12)11-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h17-21H,2-16H2,1H3;17-18,20-22H,2-16H2,1H3;4-15H,1-3H3;2-5,12-14H,6-11H2,1H3;2*1-15H/q;;+1;;2*+1.
What are the key properties of [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;1,3,5-tricyclohexyl-2-methylbenzene;bis(triphenylsulfanium)?
[4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;1,3,5-tricyclohexyl-2-methylbenzene;bis(triphenylsulfanium) has a molecular weight of 2195.93 g/mol, XLogP of 38.34, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)phenyl] 1,1,2,2,3,3-hexafluorobutane-1-sulfonate;(3-methoxyphenyl)-bis(3-methylphenyl)sulfanium;1,3,5-tricyclohexyl-2-(1,1,2,2,3,3-hexafluorobutylsulfonyl)benzene;1,3,5-tricyclohexyl-2-methylbenzene;bis(triphenylsulfanium) is sourced from PubChem (CID 161327810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).