[(2S)-1-tritylaziridin-2-yl]methyl 4-methylbenzenesulfonate

C29H27NO3S — CID 24787135

IUPAC[(2S)-1-tritylaziridin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CN2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27NO3S/c1-23-17-19-28(20-18-23)34(31,32)33-22-27-21-30(27)29(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,27H,21-22H2,1H3/t27-,30?/m0/s1
InChIKeyVECYYHGXPANZNW-CEBUJLNPSA-N
MW469.61 g/mol
LogP5.38
Rot. Bonds8

About [(2S)-1-tritylaziridin-2-yl]methyl 4-methylbenzenesulfonate

[(2S)-1-tritylaziridin-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 24787135) has the molecular formula C29H27NO3S and a molecular weight of 469.61 g/mol. Its IUPAC name is [(2S)-1-tritylaziridin-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-1-tritylaziridin-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID24787135
Molecular FormulaC29H27NO3S
Molecular Weight469.61 g/mol
Exact Mass469.17
IUPAC Name[(2S)-1-tritylaziridin-2-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CN2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H27NO3S/c1-23-17-19-28(20-18-23)34(31,32)33-22-27-21-30(27)29(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,27H,21-22H2,1H3/t27-,30?/m0/s1
InChIKeyVECYYHGXPANZNW-CEBUJLNPSA-N
XLogP5.38
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-tritylaziridin-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-1-tritylaziridin-2-yl]methyl 4-methylbenzenesulfonate (CID 24787135) is [(2S)-1-tritylaziridin-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-1-tritylaziridin-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-1-tritylaziridin-2-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CN2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(2S)-1-tritylaziridin-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is VECYYHGXPANZNW-CEBUJLNPSA-N. The full InChI is InChI=1S/C29H27NO3S/c1-23-17-19-28(20-18-23)34(31,32)33-22-27-21-30(27)29(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-20,27H,21-22H2,1H3/t27-,30?/m0/s1.
What are the key properties of [(2S)-1-tritylaziridin-2-yl]methyl 4-methylbenzenesulfonate?
[(2S)-1-tritylaziridin-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 469.61 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-tritylaziridin-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 24787135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).