[(2S)-1-tritylaziridin-2-yl]methyl methanesulfonate

C23H23NO3S — CID 102028001

IUPAC[(2S)-1-tritylaziridin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23NO3S/c1-28(25,26)27-18-22-17-24(22)23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3/t22-,24?/m0/s1
InChIKeyJBKFOXMTDCBVBA-OWJIYDKWSA-N
MW393.51 g/mol
LogP3.64
Rot. Bonds7

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

[(2S)-1-tritylaziridin-2-yl]methyl methanesulfonate (PubChem CID 102028001) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is [(2S)-1-tritylaziridin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S)-1-tritylaziridin-2-yl]methyl methanesulfonate
PubChem CID102028001
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name[(2S)-1-tritylaziridin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23NO3S/c1-28(25,26)27-18-22-17-24(22)23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3/t22-,24?/m0/s1
InChIKeyJBKFOXMTDCBVBA-OWJIYDKWSA-N
XLogP3.64
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.64
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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Related Compounds

1-(Diphenylmethyl)azetidin-3-yl methanesulfonate
CID 2758716
[(2S,3S)-3-methyl-1-(triphenylmethyl)aziridin-2-yl]methanol
CID 9996682
1-Benzhydryl-3-methylazetidin-3-yl methanesulfonate
CID 10065295
((2S)-1-(triphenylmethyl)aziridin-2-yl)methanol
CID 10403433
[(2R)-1-(Triphenylmethyl)aziridin-2-YL]methanol
CID 124514979
[(2S,3R)-3-methyl-1-(triphenylmethyl)aziridin-2-yl]methanol
CID 132327726
(2R,3S)-1-(Diphenylmethyl)-2-methylazetidin-3-YL methanesulfonate
CID 10088097
[1-(Triphenylmethyl)aziridin-2-yl]methanol
CID 15305845
[(2R)-2-methyl-1-tritylpiperidin-2-yl]methyl trifluoromethanesulfonate
CID 139769253
2-[2-Phenylethyl(trityl)amino]ethyl fluoromethanesulfonate
CID 174515825
[(2S)-1-tritylaziridin-2-yl]methyl 4-methylbenzenesulfonate
CID 24787135
2-(Methoxymethoxymethyl)-1-tritylaziridine
CID 15645593

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-tritylaziridin-2-yl]methyl methanesulfonate?
The IUPAC name of [(2S)-1-tritylaziridin-2-yl]methyl methanesulfonate (CID 102028001) is [(2S)-1-tritylaziridin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S)-1-tritylaziridin-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2S)-1-tritylaziridin-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-1-tritylaziridin-2-yl]methyl methanesulfonate?
The InChIKey is JBKFOXMTDCBVBA-OWJIYDKWSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-28(25,26)27-18-22-17-24(22)23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17-18H2,1H3/t22-,24?/m0/s1.
What are the key properties of [(2S)-1-tritylaziridin-2-yl]methyl methanesulfonate?
[(2S)-1-tritylaziridin-2-yl]methyl methanesulfonate has a molecular weight of 393.51 g/mol, XLogP of 3.64, 7 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 methanesulfonate is sourced from PubChem (CID 102028001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).