bis(bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium);difluoromethanedisulfonate

C93H110F2O18S4 — CID 175756761

IUPACbis(bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium);difluoromethanedisulfonate
SMILESCOc1c(OC(=O)CC23CC4CC(CC(C4)C2C)C3)cccc1[S+](c1ccccc1)c1cccc(OC(=O)CC23CC4CC(CC(C4)C2C)C3)c1OC.COc1c(OC(=O)CC23CC4CC(CC(C4)C2C)C3)cccc1[S+](c1ccccc1)c1cccc(OC(=O)CC23CC4CC(CC(C4)C2C)C3)c1OC.O=S(=O)([O-])C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C46H55O6S.CH2F2O6S2/c2*1-28-34-18-30-16-31(19-34)23-45(28,22-30)26-41(47)51-37-12-8-14-39(43(37)49-3)53(36-10-6-5-7-11-36)40-15-9-13-38(44(40)50-4)52-42(48)27-46-24-32-17-33(25-46)21-35(20-32)29(46)2;2-1(3,10(4,5)6)11(7,8)9/h2*5-15,28-35H,16-27H2,1-4H3;(H,4,5,6)(H,7,8,9)/q2*+1;/p-2
InChIKeyCIYLPCOQMNGXIX-UHFFFAOYSA-L
MW1682.15 g/mol
LogP19.26
Rot. Bonds24

About bis(bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium);difluoromethanedisulfonate

bis(bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium);difluoromethanedisulfonate (PubChem CID 175756761) has the molecular formula C93H110F2O18S4 and a molecular weight of 1682.15 g/mol. Its IUPAC name is bis(bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium);difluoromethanedisulfonate.

Molecular Properties

Compound Namebis(bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium);difluoromethanedisulfonate
PubChem CID175756761
Molecular FormulaC93H110F2O18S4
Molecular Weight1682.15 g/mol
Exact Mass1680.65
IUPAC Namebis(bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium);difluoromethanedisulfonate
SMILESCOc1c(OC(=O)CC23CC4CC(CC(C4)C2C)C3)cccc1[S+](c1ccccc1)c1cccc(OC(=O)CC23CC4CC(CC(C4)C2C)C3)c1OC.COc1c(OC(=O)CC23CC4CC(CC(C4)C2C)C3)cccc1[S+](c1ccccc1)c1cccc(OC(=O)CC23CC4CC(CC(C4)C2C)C3)c1OC.O=S(=O)([O-])C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C46H55O6S.CH2F2O6S2/c2*1-28-34-18-30-16-31(19-34)23-45(28,22-30)26-41(47)51-37-12-8-14-39(43(37)49-3)53(36-10-6-5-7-11-36)40-15-9-13-38(44(40)50-4)52-42(48)27-46-24-32-17-33(25-46)21-35(20-32)29(46)2;2-1(3,10(4,5)6)11(7,8)9/h2*5-15,28-35H,16-27H2,1-4H3;(H,4,5,6)(H,7,8,9)/q2*+1;/p-2
InChIKeyCIYLPCOQMNGXIX-UHFFFAOYSA-L
XLogP19.26
TPSA256.52 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001682.15
LogP ≤ 519.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium);difluoromethanedisulfonate?
The IUPAC name of bis(bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium);difluoromethanedisulfonate (CID 175756761) is bis(bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium);difluoromethanedisulfonate.
What is the SMILES notation for bis(bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium);difluoromethanedisulfonate?
The canonical SMILES for bis(bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium);difluoromethanedisulfonate is COc1c(OC(=O)CC23CC4CC(CC(C4)C2C)C3)cccc1[S+](c1ccccc1)c1cccc(OC(=O)CC23CC4CC(CC(C4)C2C)C3)c1OC.COc1c(OC(=O)CC23CC4CC(CC(C4)C2C)C3)cccc1[S+](c1ccccc1)c1cccc(OC(=O)CC23CC4CC(CC(C4)C2C)C3)c1OC.O=S(=O)([O-])C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of bis(bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium);difluoromethanedisulfonate?
The InChIKey is CIYLPCOQMNGXIX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C46H55O6S.CH2F2O6S2/c2*1-28-34-18-30-16-31(19-34)23-45(28,22-30)26-41(47)51-37-12-8-14-39(43(37)49-3)53(36-10-6-5-7-11-36)40-15-9-13-38(44(40)50-4)52-42(48)27-46-24-32-17-33(25-46)21-35(20-32)29(46)2;2-1(3,10(4,5)6)11(7,8)9/h2*5-15,28-35H,16-27H2,1-4H3;(H,4,5,6)(H,7,8,9)/q2*+1;/p-2.
What are the key properties of bis(bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium);difluoromethanedisulfonate?
bis(bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium);difluoromethanedisulfonate has a molecular weight of 1682.15 g/mol, XLogP of 19.26, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis[2-methoxy-3-[2-(2-methyl-1-adamantyl)acetyl]oxyphenyl]-phenylsulfanium);difluoromethanedisulfonate is sourced from PubChem (CID 175756761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).