bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate

C96H110F8O18S4 — CID 87387832

IUPACbis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate
SMILESCc1c(OCOC(=O)CC23CC4CC(CC(C4)C2)C3)cccc1[S+](c1ccccc1)c1cccc(OCOC(=O)CC23CC4CC(CC(C4)C2)C3)c1C.Cc1c(OCOC(=O)CC23CC4CC(CC(C4)C2)C3)cccc1[S+](c1ccccc1)c1cccc(OCOC(=O)CC23CC4CC(CC(C4)C2)C3)c1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C46H55O6S.C4H2F8O6S2/c2*1-30-39(49-28-51-43(47)26-45-20-32-14-33(21-45)16-34(15-32)22-45)10-6-12-41(30)53(38-8-4-3-5-9-38)42-13-7-11-40(31(42)2)50-29-52-44(48)27-46-23-35-17-36(24-46)19-37(18-35)25-46;5-1(6,3(9,10)19(13,14)15)2(7,8)4(11,12)20(16,17)18/h2*3-13,32-37H,14-29H2,1-2H3;(H,13,14,15)(H,16,17,18)/q2*+1;/p-2
InChIKeyBEXGUILAMJFOLM-UHFFFAOYSA-L
MW1832.17 g/mol
LogP21.27
Rot. Bonds31

About bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate

bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate (PubChem CID 87387832) has the molecular formula C96H110F8O18S4 and a molecular weight of 1832.17 g/mol. Its IUPAC name is bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate.

Molecular Properties

Compound Namebis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate
PubChem CID87387832
Molecular FormulaC96H110F8O18S4
Molecular Weight1832.17 g/mol
Exact Mass1830.64
IUPAC Namebis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate
SMILESCc1c(OCOC(=O)CC23CC4CC(CC(C4)C2)C3)cccc1[S+](c1ccccc1)c1cccc(OCOC(=O)CC23CC4CC(CC(C4)C2)C3)c1C.Cc1c(OCOC(=O)CC23CC4CC(CC(C4)C2)C3)cccc1[S+](c1ccccc1)c1cccc(OCOC(=O)CC23CC4CC(CC(C4)C2)C3)c1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/2C46H55O6S.C4H2F8O6S2/c2*1-30-39(49-28-51-43(47)26-45-20-32-14-33(21-45)16-34(15-32)22-45)10-6-12-41(30)53(38-8-4-3-5-9-38)42-13-7-11-40(31(42)2)50-29-52-44(48)27-46-23-35-17-36(24-46)19-37(18-35)25-46;5-1(6,3(9,10)19(13,14)15)2(7,8)4(11,12)20(16,17)18/h2*3-13,32-37H,14-29H2,1-2H3;(H,13,14,15)(H,16,17,18)/q2*+1;/p-2
InChIKeyBEXGUILAMJFOLM-UHFFFAOYSA-L
XLogP21.27
TPSA256.52 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001832.17
LogP ≤ 521.27
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[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
The IUPAC name of bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate (CID 87387832) is bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate.
What is the SMILES notation for bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
The canonical SMILES for bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate is Cc1c(OCOC(=O)CC23CC4CC(CC(C4)C2)C3)cccc1[S+](c1ccccc1)c1cccc(OCOC(=O)CC23CC4CC(CC(C4)C2)C3)c1C.Cc1c(OCOC(=O)CC23CC4CC(CC(C4)C2)C3)cccc1[S+](c1ccccc1)c1cccc(OCOC(=O)CC23CC4CC(CC(C4)C2)C3)c1C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
The InChIKey is BEXGUILAMJFOLM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C46H55O6S.C4H2F8O6S2/c2*1-30-39(49-28-51-43(47)26-45-20-32-14-33(21-45)16-34(15-32)22-45)10-6-12-41(30)53(38-8-4-3-5-9-38)42-13-7-11-40(31(42)2)50-29-52-44(48)27-46-23-35-17-36(24-46)19-37(18-35)25-46;5-1(6,3(9,10)19(13,14)15)2(7,8)4(11,12)20(16,17)18/h2*3-13,32-37H,14-29H2,1-2H3;(H,13,14,15)(H,16,17,18)/q2*+1;/p-2.
What are the key properties of bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate?
bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate has a molecular weight of 1832.17 g/mol, XLogP of 21.27, 31 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate is sourced from PubChem (CID 87387832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).