bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonate

C50H55F8IO10S2 — CID 87582557

IUPACbis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonate
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)C(F)(F)OC(F)(F)C(F)(F)I
InChIInChI=1S/C46H55O6S.C4HF8IO4S/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;5-1(6,13)2(7,8)17-3(9,10)4(11,12)18(14,15)16/h5-17,28-29,32-37,43-44H,18-27H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyZQKUFNGNBADRAX-UHFFFAOYSA-M
MW1159.00 g/mol
LogP12.60
Rot. Bonds16

About bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonate

bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonate (PubChem CID 87582557) has the molecular formula C50H55F8IO10S2 and a molecular weight of 1159.00 g/mol. Its IUPAC name is bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonate.

Molecular Properties

Compound Namebis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonate
PubChem CID87582557
Molecular FormulaC50H55F8IO10S2
Molecular Weight1159.00 g/mol
Exact Mass1158.22
IUPAC Namebis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonate
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)C(F)(F)OC(F)(F)C(F)(F)I
InChIInChI=1S/C46H55O6S.C4HF8IO4S/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;5-1(6,13)2(7,8)17-3(9,10)4(11,12)18(14,15)16/h5-17,28-29,32-37,43-44H,18-27H2,1-4H3;(H,14,15,16)/q+1;/p-1
InChIKeyZQKUFNGNBADRAX-UHFFFAOYSA-M
XLogP12.60
TPSA137.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.00
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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;1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonate?
The IUPAC name of bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonate (CID 87582557) is bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonate.
What is the SMILES notation for bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonate?
The canonical SMILES for bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonate 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)C(F)(F)OC(F)(F)C(F)(F)I.
What is the InChIKey of bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonate?
The InChIKey is ZQKUFNGNBADRAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H55O6S.C4HF8IO4S/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;5-1(6,13)2(7,8)17-3(9,10)4(11,12)18(14,15)16/h5-17,28-29,32-37,43-44H,18-27H2,1-4H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonate?
bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonate has a molecular weight of 1159.00 g/mol, XLogP of 12.60, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[acetyloxy-(2-methyl-1-adamantyl)methoxy]phenyl]-phenylsulfanium;1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-iodoethoxy)ethanesulfonate is sourced from PubChem (CID 87582557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).