[(2,4-dimethoxy-6-trityloxyphenyl)-(4-methylphenyl)methyl] trifluoromethanesulfonate

C36H31F3O6S — CID 175946037

IUPAC[(2,4-dimethoxy-6-trityloxyphenyl)-(4-methylphenyl)methyl] trifluoromethanesulfonate
SMILESCOc1cc(OC)c(C(OS(=O)(=O)C(F)(F)F)c2ccc(C)cc2)c(OC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H31F3O6S/c1-25-19-21-26(22-20-25)34(45-46(40,41)36(37,38)39)33-31(43-3)23-30(42-2)24-32(33)44-35(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-24,34H,1-3H3
InChIKeyGQWBLUUBSJVFOD-UHFFFAOYSA-N
MW648.70 g/mol
LogP8.34
Rot. Bonds11

About [(2,4-dimethoxy-6-trityloxyphenyl)-(4-methylphenyl)methyl] trifluoromethanesulfonate

[(2,4-dimethoxy-6-trityloxyphenyl)-(4-methylphenyl)methyl] trifluoromethanesulfonate (PubChem CID 175946037) has the molecular formula C36H31F3O6S and a molecular weight of 648.70 g/mol. Its IUPAC name is [(2,4-dimethoxy-6-trityloxyphenyl)-(4-methylphenyl)methyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2,4-dimethoxy-6-trityloxyphenyl)-(4-methylphenyl)methyl] trifluoromethanesulfonate
PubChem CID175946037
Molecular FormulaC36H31F3O6S
Molecular Weight648.70 g/mol
Exact Mass648.18
IUPAC Name[(2,4-dimethoxy-6-trityloxyphenyl)-(4-methylphenyl)methyl] trifluoromethanesulfonate
SMILESCOc1cc(OC)c(C(OS(=O)(=O)C(F)(F)F)c2ccc(C)cc2)c(OC(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C36H31F3O6S/c1-25-19-21-26(22-20-25)34(45-46(40,41)36(37,38)39)33-31(43-3)23-30(42-2)24-32(33)44-35(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-24,34H,1-3H3
InChIKeyGQWBLUUBSJVFOD-UHFFFAOYSA-N
XLogP8.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.70
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl] trifluoromethanesulfonate
CID 175486411
2,4-dimethoxy-1-trityloxybenzene
CID 67899248
1,3,5-trimethoxy-2-[phenoxy(phenyl)methyl]benzene
CID 162411633
[(1R)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl] trifluoromethanesulfonate
CID 159832326
2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene
CID 154721041
2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene
CID 61095892
bis(4-fluorophenyl)methyl trifluoromethanesulfonate
CID 146467020
2-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-1,3,5-trimethoxybenzene
CID 154721045
N-[2-(4-chlorophenyl)-2-(2,4,6-trimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 23649731
[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 137498681
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
2-(2,4-dimethoxyphenyl)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 9464338

Frequently Asked Questions

What is the IUPAC name of [(2,4-dimethoxy-6-trityloxyphenyl)-(4-methylphenyl)methyl] trifluoromethanesulfonate?
The IUPAC name of [(2,4-dimethoxy-6-trityloxyphenyl)-(4-methylphenyl)methyl] trifluoromethanesulfonate (CID 175946037) is [(2,4-dimethoxy-6-trityloxyphenyl)-(4-methylphenyl)methyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2,4-dimethoxy-6-trityloxyphenyl)-(4-methylphenyl)methyl] trifluoromethanesulfonate?
The canonical SMILES for [(2,4-dimethoxy-6-trityloxyphenyl)-(4-methylphenyl)methyl] trifluoromethanesulfonate is COc1cc(OC)c(C(OS(=O)(=O)C(F)(F)F)c2ccc(C)cc2)c(OC(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of [(2,4-dimethoxy-6-trityloxyphenyl)-(4-methylphenyl)methyl] trifluoromethanesulfonate?
The InChIKey is GQWBLUUBSJVFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3O6S/c1-25-19-21-26(22-20-25)34(45-46(40,41)36(37,38)39)33-31(43-3)23-30(42-2)24-32(33)44-35(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-24,34H,1-3H3.
What are the key properties of [(2,4-dimethoxy-6-trityloxyphenyl)-(4-methylphenyl)methyl] trifluoromethanesulfonate?
[(2,4-dimethoxy-6-trityloxyphenyl)-(4-methylphenyl)methyl] trifluoromethanesulfonate has a molecular weight of 648.70 g/mol, XLogP of 8.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,4-dimethoxy-6-trityloxyphenyl)-(4-methylphenyl)methyl] trifluoromethanesulfonate is sourced from PubChem (CID 175946037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).