[2-[2-[2-methoxy-4-[[2-methoxy-4-[[2-methoxy-4-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-5-methylphenyl]methyl]-5-methylphenyl]propyl]-4,5-dimethylphenyl] trifluoromethanesulfonate

C47H53F3O7S — CID 118939989

IUPAC[2-[2-[2-methoxy-4-[[2-methoxy-4-[[2-methoxy-4-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-5-methylphenyl]methyl]-5-methylphenyl]propyl]-4,5-dimethylphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(C)cc1Cc1cc(OC)c(Cc2cc(OC)c(Cc3cc(OC)c(C(C)Cc4cc(C)c(C)cc4OS(=O)(=O)C(F)(F)F)cc3C)cc2C)cc1C
InChIInChI=1S/C47H53F3O7S/c1-27-12-13-42(53-8)37(14-27)21-34-24-43(54-9)39(16-30(34)4)22-35-25-44(55-10)40(17-31(35)5)23-36-26-46(56-11)41(19-32(36)6)33(7)18-38-15-28(2)29(3)20-45(38)57-58(51,52)47(48,49)50/h12-17,19-20,24-26,33H,18,21-23H2,1-11H3
InChIKeyYMQRFEWJEFBWHV-UHFFFAOYSA-N
MW818.99 g/mol
LogP10.92
Rot. Bonds15

About [2-[2-[2-methoxy-4-[[2-methoxy-4-[[2-methoxy-4-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-5-methylphenyl]methyl]-5-methylphenyl]propyl]-4,5-dimethylphenyl] trifluoromethanesulfonate

[2-[2-[2-methoxy-4-[[2-methoxy-4-[[2-methoxy-4-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-5-methylphenyl]methyl]-5-methylphenyl]propyl]-4,5-dimethylphenyl] trifluoromethanesulfonate (PubChem CID 118939989) has the molecular formula C47H53F3O7S and a molecular weight of 818.99 g/mol. Its IUPAC name is [2-[2-[2-methoxy-4-[[2-methoxy-4-[[2-methoxy-4-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-5-methylphenyl]methyl]-5-methylphenyl]propyl]-4,5-dimethylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-[2-methoxy-4-[[2-methoxy-4-[[2-methoxy-4-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-5-methylphenyl]methyl]-5-methylphenyl]propyl]-4,5-dimethylphenyl] trifluoromethanesulfonate
PubChem CID118939989
Molecular FormulaC47H53F3O7S
Molecular Weight818.99 g/mol
Exact Mass818.35
IUPAC Name[2-[2-[2-methoxy-4-[[2-methoxy-4-[[2-methoxy-4-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-5-methylphenyl]methyl]-5-methylphenyl]propyl]-4,5-dimethylphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(C)cc1Cc1cc(OC)c(Cc2cc(OC)c(Cc3cc(OC)c(C(C)Cc4cc(C)c(C)cc4OS(=O)(=O)C(F)(F)F)cc3C)cc2C)cc1C
InChIInChI=1S/C47H53F3O7S/c1-27-12-13-42(53-8)37(14-27)21-34-24-43(54-9)39(16-30(34)4)22-35-25-44(55-10)40(17-31(35)5)23-36-26-46(56-11)41(19-32(36)6)33(7)18-38-15-28(2)29(3)20-45(38)57-58(51,52)47(48,49)50/h12-17,19-20,24-26,33H,18,21-23H2,1-11H3
InChIKeyYMQRFEWJEFBWHV-UHFFFAOYSA-N
XLogP10.92
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.99
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-methoxy-4-[[2-methoxy-4-[[2-methoxy-4-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-5-methylphenyl]methyl]-5-methylphenyl]propyl]-4,5-dimethylphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-[2-methoxy-4-[[2-methoxy-4-[[2-methoxy-4-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-5-methylphenyl]methyl]-5-methylphenyl]propyl]-4,5-dimethylphenyl] trifluoromethanesulfonate (CID 118939989) is [2-[2-[2-methoxy-4-[[2-methoxy-4-[[2-methoxy-4-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-5-methylphenyl]methyl]-5-methylphenyl]propyl]-4,5-dimethylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-[2-methoxy-4-[[2-methoxy-4-[[2-methoxy-4-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-5-methylphenyl]methyl]-5-methylphenyl]propyl]-4,5-dimethylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-[2-methoxy-4-[[2-methoxy-4-[[2-methoxy-4-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-5-methylphenyl]methyl]-5-methylphenyl]propyl]-4,5-dimethylphenyl] trifluoromethanesulfonate is COc1ccc(C)cc1Cc1cc(OC)c(Cc2cc(OC)c(Cc3cc(OC)c(C(C)Cc4cc(C)c(C)cc4OS(=O)(=O)C(F)(F)F)cc3C)cc2C)cc1C.
What is the InChIKey of [2-[2-[2-methoxy-4-[[2-methoxy-4-[[2-methoxy-4-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-5-methylphenyl]methyl]-5-methylphenyl]propyl]-4,5-dimethylphenyl] trifluoromethanesulfonate?
The InChIKey is YMQRFEWJEFBWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53F3O7S/c1-27-12-13-42(53-8)37(14-27)21-34-24-43(54-9)39(16-30(34)4)22-35-25-44(55-10)40(17-31(35)5)23-36-26-46(56-11)41(19-32(36)6)33(7)18-38-15-28(2)29(3)20-45(38)57-58(51,52)47(48,49)50/h12-17,19-20,24-26,33H,18,21-23H2,1-11H3.
What are the key properties of [2-[2-[2-methoxy-4-[[2-methoxy-4-[[2-methoxy-4-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-5-methylphenyl]methyl]-5-methylphenyl]propyl]-4,5-dimethylphenyl] trifluoromethanesulfonate?
[2-[2-[2-methoxy-4-[[2-methoxy-4-[[2-methoxy-4-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-5-methylphenyl]methyl]-5-methylphenyl]propyl]-4,5-dimethylphenyl] trifluoromethanesulfonate has a molecular weight of 818.99 g/mol, XLogP of 10.92, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-methoxy-4-[[2-methoxy-4-[[2-methoxy-4-[(2-methoxy-5-methylphenyl)methyl]-5-methylphenyl]methyl]-5-methylphenyl]methyl]-5-methylphenyl]propyl]-4,5-dimethylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 118939989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).