bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate

C47H55F3O9S2 — CID 87525069

IUPACbis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate
SMILESCC(=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)F
InChIInChI=1S/C46H55O6S.CHF3O3S/c1-28-36-20-32-18-33(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;2-1(3,4)8(5,6)7/h5-17,28-29,32-37,43-44H,18-27H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyQJNWAZSAYFYATD-UHFFFAOYSA-M
MW885.08 g/mol
LogP10.29
Rot. Bonds11

About bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate

bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate (PubChem CID 87525069) has the molecular formula C47H55F3O9S2 and a molecular weight of 885.08 g/mol. Its IUPAC name is bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate
PubChem CID87525069
Molecular FormulaC47H55F3O9S2
Molecular Weight885.08 g/mol
Exact Mass884.32
IUPAC Namebis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate
SMILESCC(=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)F
InChIInChI=1S/C46H55O6S.CHF3O3S/c1-28-36-20-32-18-33(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;2-1(3,4)8(5,6)7/h5-17,28-29,32-37,43-44H,18-27H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyQJNWAZSAYFYATD-UHFFFAOYSA-M
XLogP10.29
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.08
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate (CID 87525069) is bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate is 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)F.
What is the InChIKey of bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate?
The InChIKey is QJNWAZSAYFYATD-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H55O6S.CHF3O3S/c1-28-36-20-32-18-33(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;2-1(3,4)8(5,6)7/h5-17,28-29,32-37,43-44H,18-27H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate?
bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate has a molecular weight of 885.08 g/mol, XLogP of 10.29, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 87525069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).