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

C95H110F6O18S4 — CID 87388965

IUPACbis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-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)S(=O)(=O)[O-]
InChIInChI=1S/2C46H55O6S.C3H2F6O6S2/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;4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h2*3-13,32-37H,14-29H2,1-2H3;(H,10,11,12)(H,13,14,15)/q2*+1;/p-2
InChIKeyHICNYMLYRCDOSV-UHFFFAOYSA-L
MW1782.16 g/mol
LogP20.64
Rot. Bonds30

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

bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (PubChem CID 87388965) has the molecular formula C95H110F6O18S4 and a molecular weight of 1782.16 g/mol. Its IUPAC name is bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.

Molecular Properties

Compound Namebis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
PubChem CID87388965
Molecular FormulaC95H110F6O18S4
Molecular Weight1782.16 g/mol
Exact Mass1780.65
IUPAC Namebis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-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)S(=O)(=O)[O-]
InChIInChI=1S/2C46H55O6S.C3H2F6O6S2/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;4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h2*3-13,32-37H,14-29H2,1-2H3;(H,10,11,12)(H,13,14,15)/q2*+1;/p-2
InChIKeyHICNYMLYRCDOSV-UHFFFAOYSA-L
XLogP20.64
TPSA256.52 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001782.16
LogP ≤ 520.64
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-hexafluoropropane-1,3-disulfonate?
The IUPAC name of bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate (CID 87388965) is bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate.
What is the SMILES notation for bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate?
The canonical SMILES for bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-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)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-hexafluoropropane-1,3-disulfonate?
The InChIKey is HICNYMLYRCDOSV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C46H55O6S.C3H2F6O6S2/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;4-1(5,2(6,7)16(10,11)12)3(8,9)17(13,14)15/h2*3-13,32-37H,14-29H2,1-2H3;(H,10,11,12)(H,13,14,15)/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-hexafluoropropane-1,3-disulfonate?
bis(bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium);1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate has a molecular weight of 1782.16 g/mol, XLogP of 20.64, 30 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-hexafluoropropane-1,3-disulfonate is sourced from PubChem (CID 87388965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).