bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C50H55F9O9S2 — CID 87491182

About bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87491182) has the molecular formula C50H55F9O9S2 and a molecular weight of 1035.10 g/mol. Its IUPAC name is bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 87491182
• Molecular Formula: C50H55F9O9S2
• Molecular Weight: 1035.10 g/mol
• Exact Mass: 1034.31
• IUPAC Name: bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: CC(=O)OCOc1c([S+](c2ccccc2)c2cccc(C34CC5CC(CC(C5)C3C)C4)c2OCOC(C)=O)cccc1C12CC3CC(CC(C3)C1C)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C46H55O6S.C4HF9O3S/c1-28-36-18-32-16-33(19-36)23-45(28,22-32)39-12-8-14-41(43(39)51-26-49-30(3)47)53(38-10-6-5-7-11-38)42-15-9-13-40(44(42)52-27-50-31(4)48)46-24-34-17-35(25-46)21-37(20-34)29(46)2;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-15,28-29,32-37H,16-27H2,1-4H3;(H,14,15,16)/q+1;/p-1
• InChIKey: DGJHFOPVBWMJMH-UHFFFAOYSA-M
• XLogP: 11.97
• TPSA: 128.26 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.10
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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'}

Frequently Asked Questions

What is the IUPAC name of bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87491182) is bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC(=O)OCOc1c([S+](c2ccccc2)c2cccc(C34CC5CC(CC(C5)C3C)C4)c2OCOC(C)=O)cccc1C12CC3CC(CC(C3)C1C)C2.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is DGJHFOPVBWMJMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H55O6S.C4HF9O3S/c1-28-36-18-32-16-33(19-36)23-45(28,22-32)39-12-8-14-41(43(39)51-26-49-30(3)47)53(38-10-6-5-7-11-38)42-15-9-13-40(44(42)52-27-50-31(4)48)46-24-34-17-35(25-46)21-37(20-34)29(46)2;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h5-15,28-29,32-37H,16-27H2,1-4H3;(H,14,15,16)/q+1;/p-1.

What are the key properties of bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 1035.10 g/mol, XLogP of 11.97, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87491182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).