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

C50H55F9O9S2 — CID 87491537

IUPACbis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1c(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)F
InChIInChI=1S/C46H55O6S.C4HF9O3S/c1-30-39(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)11)2(7,8)4(12,13)17(14,15)16/h3-13,32-37H,14-29H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyWAVXDBSJHMTKJN-UHFFFAOYSA-M
MW1035.10 g/mol
LogP12.33
Rot. Bonds16

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

bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87491537) has the molecular formula C50H55F9O9S2 and a molecular weight of 1035.10 g/mol. Its IUPAC name is bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Namebis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87491537
Molecular FormulaC50H55F9O9S2
Molecular Weight1035.10 g/mol
Exact Mass1034.31
IUPAC Namebis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1c(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)F
InChIInChI=1S/C46H55O6S.C4HF9O3S/c1-30-39(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)11)2(7,8)4(12,13)17(14,15)16/h3-13,32-37H,14-29H2,1-2H3;(H,14,15,16)/q+1;/p-1
InChIKeyWAVXDBSJHMTKJN-UHFFFAOYSA-M
XLogP12.33
TPSA128.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.10
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87491537) is bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is 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)F.
What is the InChIKey of bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is WAVXDBSJHMTKJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H55O6S.C4HF9O3S/c1-30-39(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)11)2(7,8)4(12,13)17(14,15)16/h3-13,32-37H,14-29H2,1-2H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 1035.10 g/mol, XLogP of 12.33, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[[2-(1-adamantyl)acetyl]oxymethoxy]-2-methylphenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87491537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).