[(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate

C26H22Cl3NO8S — CID 118108794

IUPAC[(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate
SMILESCO/N=C/C[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C26H22Cl3NO8S/c1-35-30-13-12-22(37-26(32)18-10-6-3-7-11-18)23(16-36-25(31)17-8-4-2-5-9-17)38-39(33,34)24-15-20(28)19(27)14-21(24)29/h2-11,13-15,22-23H,12,16H2,1H3/b30-13+/t22-,23+/m0/s1
InChIKeyHXACBZKFJWXPAD-PBTCXNHZSA-N
MW614.89 g/mol
LogP5.83
Rot. Bonds12

About [(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate

[(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate (PubChem CID 118108794) has the molecular formula C26H22Cl3NO8S and a molecular weight of 614.89 g/mol. Its IUPAC name is [(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate.

Molecular Properties

Compound Name[(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate
PubChem CID118108794
Molecular FormulaC26H22Cl3NO8S
Molecular Weight614.89 g/mol
Exact Mass613.01
IUPAC Name[(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate
SMILESCO/N=C/C[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C26H22Cl3NO8S/c1-35-30-13-12-22(37-26(32)18-10-6-3-7-11-18)23(16-36-25(31)17-8-4-2-5-9-17)38-39(33,34)24-15-20(28)19(27)14-21(24)29/h2-11,13-15,22-23H,12,16H2,1H3/b30-13+/t22-,23+/m0/s1
InChIKeyHXACBZKFJWXPAD-PBTCXNHZSA-N
XLogP5.83
TPSA117.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.89
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate with MolForge

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Related Compounds

[(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate
CID 118337641
[(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate
CID 140755899
[(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate
CID 161109553
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
[(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
CID 159971588
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate
CID 139024478
2,2-bis(2-methoxyethoxy)ethyl benzoate
CID 10236485
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
CID 139094575
[(2R,3S,4S)-3,4-dibenzoyloxy-5-imino-2-(2,4,5-trichlorophenyl)sulfanyloxypentyl] benzoate
CID 129300089

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate?
The IUPAC name of [(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate (CID 118108794) is [(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate.
What is the SMILES notation for [(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate?
The canonical SMILES for [(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate is CO/N=C/C[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate?
The InChIKey is HXACBZKFJWXPAD-PBTCXNHZSA-N. The full InChI is InChI=1S/C26H22Cl3NO8S/c1-35-30-13-12-22(37-26(32)18-10-6-3-7-11-18)23(16-36-25(31)17-8-4-2-5-9-17)38-39(33,34)24-15-20(28)19(27)14-21(24)29/h2-11,13-15,22-23H,12,16H2,1H3/b30-13+/t22-,23+/m0/s1.
What are the key properties of [(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate?
[(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate has a molecular weight of 614.89 g/mol, XLogP of 5.83, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate is sourced from PubChem (CID 118108794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).