[1-(4-cyanophenyl)-2-[(1-tritylimidazol-4-yl)methoxy]ethyl] methanesulfonate

C33H29N3O4S — CID 86632952

IUPAC[1-(4-cyanophenyl)-2-[(1-tritylimidazol-4-yl)methoxy]ethyl] methanesulfonate
SMILESCS(=O)(=O)OC(COCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1ccc(C#N)cc1
InChIInChI=1S/C33H29N3O4S/c1-41(37,38)40-32(27-19-17-26(21-34)18-20-27)24-39-23-31-22-36(25-35-31)33(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,22,25,32H,23-24H2,1H3
InChIKeyIZMUMIYSIWHLJX-UHFFFAOYSA-N
MW563.68 g/mol
LogP5.83
Rot. Bonds11

About [1-(4-cyanophenyl)-2-[(1-tritylimidazol-4-yl)methoxy]ethyl] methanesulfonate

[1-(4-cyanophenyl)-2-[(1-tritylimidazol-4-yl)methoxy]ethyl] methanesulfonate (PubChem CID 86632952) has the molecular formula C33H29N3O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is [1-(4-cyanophenyl)-2-[(1-tritylimidazol-4-yl)methoxy]ethyl] methanesulfonate.

Molecular Properties

Compound Name[1-(4-cyanophenyl)-2-[(1-tritylimidazol-4-yl)methoxy]ethyl] methanesulfonate
PubChem CID86632952
Molecular FormulaC33H29N3O4S
Molecular Weight563.68 g/mol
Exact Mass563.19
IUPAC Name[1-(4-cyanophenyl)-2-[(1-tritylimidazol-4-yl)methoxy]ethyl] methanesulfonate
SMILESCS(=O)(=O)OC(COCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1ccc(C#N)cc1
InChIInChI=1S/C33H29N3O4S/c1-41(37,38)40-32(27-19-17-26(21-34)18-20-27)24-39-23-31-22-36(25-35-31)33(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,22,25,32H,23-24H2,1H3
InChIKeyIZMUMIYSIWHLJX-UHFFFAOYSA-N
XLogP5.83
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-cyanophenyl)-2-[(1-tritylimidazol-4-yl)methoxy]ethyl] methanesulfonate?
The IUPAC name of [1-(4-cyanophenyl)-2-[(1-tritylimidazol-4-yl)methoxy]ethyl] methanesulfonate (CID 86632952) is [1-(4-cyanophenyl)-2-[(1-tritylimidazol-4-yl)methoxy]ethyl] methanesulfonate.
What is the SMILES notation for [1-(4-cyanophenyl)-2-[(1-tritylimidazol-4-yl)methoxy]ethyl] methanesulfonate?
The canonical SMILES for [1-(4-cyanophenyl)-2-[(1-tritylimidazol-4-yl)methoxy]ethyl] methanesulfonate is CS(=O)(=O)OC(COCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1ccc(C#N)cc1.
What is the InChIKey of [1-(4-cyanophenyl)-2-[(1-tritylimidazol-4-yl)methoxy]ethyl] methanesulfonate?
The InChIKey is IZMUMIYSIWHLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O4S/c1-41(37,38)40-32(27-19-17-26(21-34)18-20-27)24-39-23-31-22-36(25-35-31)33(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,22,25,32H,23-24H2,1H3.
What are the key properties of [1-(4-cyanophenyl)-2-[(1-tritylimidazol-4-yl)methoxy]ethyl] methanesulfonate?
[1-(4-cyanophenyl)-2-[(1-tritylimidazol-4-yl)methoxy]ethyl] methanesulfonate has a molecular weight of 563.68 g/mol, XLogP of 5.83, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyanophenyl)-2-[(1-tritylimidazol-4-yl)methoxy]ethyl] methanesulfonate is sourced from PubChem (CID 86632952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).