[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate

C22H20Cl3F3N4O6S2 — CID 11204594

IUPAC[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)C(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C22H20Cl3F3N4O6S2/c23-21(24,25)20(29)36-12-15-17(38-40(33,34)22(26,27)28)18(35-11-13-7-3-1-4-8-13)16(31-32-30)19(37-15)39-14-9-5-2-6-10-14/h1-10,15-19,29H,11-12H2/b29-20+/t15-,16-,17-,18-,19+/m1/s1
InChIKeyOZIMYXNPDGTETE-JVUDYEQFSA-N
MW663.91 g/mol
LogP6.37
Rot. Bonds10

About [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate

[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate (PubChem CID 11204594) has the molecular formula C22H20Cl3F3N4O6S2 and a molecular weight of 663.91 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate
PubChem CID11204594
Molecular FormulaC22H20Cl3F3N4O6S2
Molecular Weight663.91 g/mol
Exact Mass661.98
IUPAC Name[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)C(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C22H20Cl3F3N4O6S2/c23-21(24,25)20(29)36-12-15-17(38-40(33,34)22(26,27)28)18(35-11-13-7-3-1-4-8-13)16(31-32-30)19(37-15)39-14-9-5-2-6-10-14/h1-10,15-19,29H,11-12H2/b29-20+/t15-,16-,17-,18-,19+/m1/s1
InChIKeyOZIMYXNPDGTETE-JVUDYEQFSA-N
XLogP6.37
TPSA143.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.91
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4R,5R,6R)-3-azido-5-phenylmethoxy-2-phenylsulfanyl-6-(trimethylsilyloxymethyl)oxan-4-ol
CID 11236514
(2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol
CID 91098001
[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate
CID 53466764
5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 23115739
(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 10528627
[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249
[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 102371532
[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 132553905
[(2R,3R,4R,5R)-5-azido-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 53376927
[(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 146028881
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(2R,3R,4R,5R)-5-azido-2-(azidomethyl)-4-phenylmethoxy-6-phenylsulfanyloxan-3-yl] 9H-fluoren-9-ylmethyl carbonate
CID 101423298

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate (CID 11204594) is [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate is [H]/N=C(/OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)C(F)(F)F)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate?
The InChIKey is OZIMYXNPDGTETE-JVUDYEQFSA-N. The full InChI is InChI=1S/C22H20Cl3F3N4O6S2/c23-21(24,25)20(29)36-12-15-17(38-40(33,34)22(26,27)28)18(35-11-13-7-3-1-4-8-13)16(31-32-30)19(37-15)39-14-9-5-2-6-10-14/h1-10,15-19,29H,11-12H2/b29-20+/t15-,16-,17-,18-,19+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate?
[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate has a molecular weight of 663.91 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate is sourced from PubChem (CID 11204594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).