(1-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate

C30H26N2O3S — CID 22315066

IUPAC(1-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1
InChIInChI=1S/C30H26N2O3S/c1-24-17-19-29(20-18-24)36(33,34)35-22-28-21-32(23-31-28)30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-21,23H,22H2,1H3
InChIKeyVWYGUFAEWWJJDA-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.94
Rot. Bonds8

About (1-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate

(1-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate (PubChem CID 22315066) has the molecular formula C30H26N2O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is (1-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate
PubChem CID22315066
Molecular FormulaC30H26N2O3S
Molecular Weight494.62 g/mol
Exact Mass494.17
IUPAC Name(1-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1
InChIInChI=1S/C30H26N2O3S/c1-24-17-19-29(20-18-24)36(33,34)35-22-28-21-32(23-31-28)30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-21,23H,22H2,1H3
InChIKeyVWYGUFAEWWJJDA-UHFFFAOYSA-N
XLogP5.94
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (1-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate (CID 22315066) is (1-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (1-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (1-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1.
What is the InChIKey of (1-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is VWYGUFAEWWJJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3S/c1-24-17-19-29(20-18-24)36(33,34)35-22-28-21-32(23-31-28)30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-21,23H,22H2,1H3.
What are the key properties of (1-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate?
(1-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 494.62 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tritylimidazol-4-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22315066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).