[4-[bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] adamantane-1-carboxylate

C52H57F3O9S2 — CID 14848575

IUPAC[4-[bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] adamantane-1-carboxylate
SMILESO=C(Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C52H57F3O9S2/c53-52(54,55)66(59,60)64-65(43-7-1-40(2-8-43)61-46(56)49-22-31-13-32(23-49)15-33(14-31)24-49,44-9-3-41(4-10-44)62-47(57)50-25-34-16-35(26-50)18-36(17-34)27-50)45-11-5-42(6-12-45)63-48(58)51-28-37-19-38(29-51)21-39(20-37)30-51/h1-12,31-39H,13-30H2
InChIKeyMKQQNGOWNFHHOP-UHFFFAOYSA-N
MW947.15 g/mol
LogP12.11
Rot. Bonds11

About [4-[bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] adamantane-1-carboxylate

[4-[bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] adamantane-1-carboxylate (PubChem CID 14848575) has the molecular formula C52H57F3O9S2 and a molecular weight of 947.15 g/mol. Its IUPAC name is [4-[bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[4-[bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] adamantane-1-carboxylate
PubChem CID14848575
Molecular FormulaC52H57F3O9S2
Molecular Weight947.15 g/mol
Exact Mass946.34
IUPAC Name[4-[bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] adamantane-1-carboxylate
SMILESO=C(Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C52H57F3O9S2/c53-52(54,55)66(59,60)64-65(43-7-1-40(2-8-43)61-46(56)49-22-31-13-32(23-49)15-33(14-31)24-49,44-9-3-41(4-10-44)62-47(57)50-25-34-16-35(26-50)18-36(17-34)27-50)45-11-5-42(6-12-45)63-48(58)51-28-37-19-38(29-51)21-39(20-37)30-51/h1-12,31-39H,13-30H2
InChIKeyMKQQNGOWNFHHOP-UHFFFAOYSA-N
XLogP12.11
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.15
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] adamantane-1-carboxylate?
The IUPAC name of [4-[bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] adamantane-1-carboxylate (CID 14848575) is [4-[bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] adamantane-1-carboxylate.
What is the SMILES notation for [4-[bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] adamantane-1-carboxylate?
The canonical SMILES for [4-[bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] adamantane-1-carboxylate is O=C(Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)cc2)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [4-[bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] adamantane-1-carboxylate?
The InChIKey is MKQQNGOWNFHHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57F3O9S2/c53-52(54,55)66(59,60)64-65(43-7-1-40(2-8-43)61-46(56)49-22-31-13-32(23-49)15-33(14-31)24-49,44-9-3-41(4-10-44)62-47(57)50-25-34-16-35(26-50)18-36(17-34)27-50)45-11-5-42(6-12-45)63-48(58)51-28-37-19-38(29-51)21-39(20-37)30-51/h1-12,31-39H,13-30H2.
What are the key properties of [4-[bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] adamantane-1-carboxylate?
[4-[bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] adamantane-1-carboxylate has a molecular weight of 947.15 g/mol, XLogP of 12.11, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-λ4-sulfanyl]phenyl] adamantane-1-carboxylate is sourced from PubChem (CID 14848575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).