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

C95H110F6O18S4 — CID 87388531

IUPACbis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-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)S(=O)(=O)[O-]
InChIInChI=1S/2C46H55O6S.C3H2F6O6S2/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;4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h2*5-17,28-29,32-37,43-44H,18-27H2,1-4H3;(H,10,11,12)(H,13,14,15)/q2*+1;/p-2
InChIKeyQULREIJWXRXPNW-UHFFFAOYSA-L
MW1782.16 g/mol
LogP20.38
Rot. Bonds26

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

bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (PubChem CID 87388531) has the molecular formula C95H110F6O18S4 and a molecular weight of 1782.16 g/mol. Its IUPAC name is bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.

Molecular Properties

Compound Namebis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
PubChem CID87388531
Molecular FormulaC95H110F6O18S4
Molecular Weight1782.16 g/mol
Exact Mass1780.65
IUPAC Namebis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-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)S(=O)(=O)[O-]
InChIInChI=1S/2C46H55O6S.C3H2F6O6S2/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;4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h2*5-17,28-29,32-37,43-44H,18-27H2,1-4H3;(H,10,11,12)(H,13,14,15)/q2*+1;/p-2
InChIKeyQULREIJWXRXPNW-UHFFFAOYSA-L
XLogP20.38
TPSA256.52 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001782.16
LogP ≤ 520.38
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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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-hexafluoropropane-1,3-disulfonate?
The IUPAC name of bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (CID 87388531) is bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.
What is the SMILES notation for bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The canonical SMILES for bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-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)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-hexafluoropropane-1,3-disulfonate?
The InChIKey is QULREIJWXRXPNW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C46H55O6S.C3H2F6O6S2/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;4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h2*5-17,28-29,32-37,43-44H,18-27H2,1-4H3;(H,10,11,12)(H,13,14,15)/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-hexafluoropropane-1,3-disulfonate?
bis(bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate has a molecular weight of 1782.16 g/mol, XLogP of 20.38, 26 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-hexafluoropropane-1,3-disulfonate is sourced from PubChem (CID 87388531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).