bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate

C96H110F8O18S4 — CID 87387830

IUPACbis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate
SMILESCC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=O)C12CC3CC(CC(C3)C1C)C2)C12CC3CC(CC(C3)C1C)C2.CC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=O)C12CC3CC(CC(C3)C1C)C2)C12CC3CC(CC(C3)C1C)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C46H55O6S.C4H2F8O6S2/c2*1-28-36-20-32-18-33(21-36)25-45(28,24-32)43(49-30(3)47)51-39-14-8-10-16-41(39)53(38-12-6-5-7-13-38)42-17-11-9-15-40(42)52-44(50-31(4)48)46-26-34-19-35(27-46)23-37(22-34)29(46)2;5-1(6,3(9,10)19(13,14)15)2(7,8)4(11,12)20(16,17)18/h2*5-17,28-29,32-37,43-44H,18-27H2,1-4H3;(H,13,14,15)(H,16,17,18)/q2*+1;/p-2
InChIKeyXLSNIXCYNQGRPE-UHFFFAOYSA-L
MW1832.17 g/mol
LogP21.02
Rot. Bonds27

About bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate

bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate (PubChem CID 87387830) has the molecular formula C96H110F8O18S4 and a molecular weight of 1832.17 g/mol. Its IUPAC name is bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate.

Molecular Properties

Compound Namebis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate
PubChem CID87387830
Molecular FormulaC96H110F8O18S4
Molecular Weight1832.17 g/mol
Exact Mass1830.64
IUPAC Namebis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate
SMILESCC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=O)C12CC3CC(CC(C3)C1C)C2)C12CC3CC(CC(C3)C1C)C2.CC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=O)C12CC3CC(CC(C3)C1C)C2)C12CC3CC(CC(C3)C1C)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C46H55O6S.C4H2F8O6S2/c2*1-28-36-20-32-18-33(21-36)25-45(28,24-32)43(49-30(3)47)51-39-14-8-10-16-41(39)53(38-12-6-5-7-13-38)42-17-11-9-15-40(42)52-44(50-31(4)48)46-26-34-19-35(27-46)23-37(22-34)29(46)2;5-1(6,3(9,10)19(13,14)15)2(7,8)4(11,12)20(16,17)18/h2*5-17,28-29,32-37,43-44H,18-27H2,1-4H3;(H,13,14,15)(H,16,17,18)/q2*+1;/p-2
InChIKeyXLSNIXCYNQGRPE-UHFFFAOYSA-L
XLogP21.02
TPSA256.52 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001832.17
LogP ≤ 521.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4,5,5-octafluoro-5-sulfonatopentanoate
CID 87387748
Bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);2,2,3,3,4,4-hexafluoro-4-sulfonatobutanoate
CID 87387792
Bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 87388531
1-[(2-Methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
CID 87408468
1-[(2-Methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanium
CID 87408869
Bis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)-[1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene]azanium
CID 87408902
1-[(2-Methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium
CID 87409151
1-[[2-[[2-[Acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
CID 87490791
Bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87491175
[[4-[[4-[Acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-phenyl-lambda4-sulfanyl]phenoxy]-(2-methyl-1-adamantyl)methyl] acetate
CID 87491178
Bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87491182
1-[[2-[[2-[Acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfonio]phenoxy]-(2-methyl-1-adamantyl)methoxy]ethylidene-bis(1,1,2,2,3,3,3-heptafluoropropylsulfonyl)azanium
CID 87492142

Frequently Asked Questions

What is the IUPAC name of bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
The IUPAC name of bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate (CID 87387830) is bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate.
What is the SMILES notation for bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
The canonical SMILES for bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate is CC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=O)C12CC3CC(CC(C3)C1C)C2)C12CC3CC(CC(C3)C1C)C2.CC(=O)OC(Oc1ccccc1[S+](c1ccccc1)c1ccccc1OC(OC(C)=O)C12CC3CC(CC(C3)C1C)C2)C12CC3CC(CC(C3)C1C)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
The InChIKey is XLSNIXCYNQGRPE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C46H55O6S.C4H2F8O6S2/c2*1-28-36-20-32-18-33(21-36)25-45(28,24-32)43(49-30(3)47)51-39-14-8-10-16-41(39)53(38-12-6-5-7-13-38)42-17-11-9-15-40(42)52-44(50-31(4)48)46-26-34-19-35(27-46)23-37(22-34)29(46)2;5-1(6,3(9,10)19(13,14)15)2(7,8)4(11,12)20(16,17)18/h2*5-17,28-29,32-37,43-44H,18-27H2,1-4H3;(H,13,14,15)(H,16,17,18)/q2*+1;/p-2.
What are the key properties of bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate has a molecular weight of 1832.17 g/mol, XLogP of 21.02, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate is sourced from PubChem (CID 87387830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).