[bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-λ4-sulfanyl] trifluoromethanesulfonate

C47H55F3O9S2 — CID 87525070

IUPAC[bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCC1C2CC3CC(C2)CC1(CC(=O)C(O)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC(O)C(=O)CC45CC6CC(CC(C6)C4C)C5)cc2)cc1)C3
InChIInChI=1S/C47H55F3O9S2/c1-28-34-18-30-16-31(19-34)23-45(28,22-30)26-41(51)43(53)57-36-8-12-39(13-9-36)60(38-6-4-3-5-7-38,59-61(55,56)47(48,49)50)40-14-10-37(11-15-40)58-44(54)42(52)27-46-24-32-17-33(25-46)21-35(20-32)29(46)2/h3-15,28-35,43-44,53-54H,16-27H2,1-2H3
InChIKeyPOZHQJUAOAZLMD-UHFFFAOYSA-N
MW885.08 g/mol
LogP9.99
Rot. Bonds15

About [bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-λ4-sulfanyl] trifluoromethanesulfonate

[bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 87525070) has the molecular formula C47H55F3O9S2 and a molecular weight of 885.08 g/mol. Its IUPAC name is [bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID87525070
Molecular FormulaC47H55F3O9S2
Molecular Weight885.08 g/mol
Exact Mass884.32
IUPAC Name[bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESCC1C2CC3CC(C2)CC1(CC(=O)C(O)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC(O)C(=O)CC45CC6CC(CC(C6)C4C)C5)cc2)cc1)C3
InChIInChI=1S/C47H55F3O9S2/c1-28-34-18-30-16-31(19-34)23-45(28,22-30)26-41(51)43(53)57-36-8-12-39(13-9-36)60(38-6-4-3-5-7-38,59-61(55,56)47(48,49)50)40-14-10-37(11-15-40)58-44(54)42(52)27-46-24-32-17-33(25-46)21-35(20-32)29(46)2/h3-15,28-35,43-44,53-54H,16-27H2,1-2H3
InChIKeyPOZHQJUAOAZLMD-UHFFFAOYSA-N
XLogP9.99
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.08
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 87525070) is [bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-λ4-sulfanyl] trifluoromethanesulfonate is CC1C2CC3CC(C2)CC1(CC(=O)C(O)Oc1ccc(S(OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC(O)C(=O)CC45CC6CC(CC(C6)C4C)C5)cc2)cc1)C3.
What is the InChIKey of [bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is POZHQJUAOAZLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55F3O9S2/c1-28-34-18-30-16-31(19-34)23-45(28,22-30)26-41(51)43(53)57-36-8-12-39(13-9-36)60(38-6-4-3-5-7-38,59-61(55,56)47(48,49)50)40-14-10-37(11-15-40)58-44(54)42(52)27-46-24-32-17-33(25-46)21-35(20-32)29(46)2/h3-15,28-35,43-44,53-54H,16-27H2,1-2H3.
What are the key properties of [bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-λ4-sulfanyl] trifluoromethanesulfonate?
[bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 885.08 g/mol, XLogP of 9.99, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 87525070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).