[(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate

C20H20Cl3NO6S — CID 140755899

IUPAC[(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate
SMILESCON=CCC[C@@H](COC(=O)c1ccc(C)cc1)OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H20Cl3NO6S/c1-13-5-7-14(8-6-13)20(25)29-12-15(4-3-9-24-28-2)30-31(26,27)19-11-17(22)16(21)10-18(19)23/h5-11,15H,3-4,12H2,1-2H3/t15-/m0/s1
InChIKeySGUKJZRCICDWSZ-HNNXBMFYSA-N
MW508.81 g/mol
LogP5.30
Rot. Bonds10

About [(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate

[(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate (PubChem CID 140755899) has the molecular formula C20H20Cl3NO6S and a molecular weight of 508.81 g/mol. Its IUPAC name is [(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate
PubChem CID140755899
Molecular FormulaC20H20Cl3NO6S
Molecular Weight508.81 g/mol
Exact Mass507.01
IUPAC Name[(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate
SMILESCON=CCC[C@@H](COC(=O)c1ccc(C)cc1)OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H20Cl3NO6S/c1-13-5-7-14(8-6-13)20(25)29-12-15(4-3-9-24-28-2)30-31(26,27)19-11-17(22)16(21)10-18(19)23/h5-11,15H,3-4,12H2,1-2H3/t15-/m0/s1
InChIKeySGUKJZRCICDWSZ-HNNXBMFYSA-N
XLogP5.30
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.81
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[(2S)-5-imino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate
CID 118337662
[(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate
CID 118108794
[(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
CID 159971588
[(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate
CID 118337641
[2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate
CID 144931051
[(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)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
CID 118337673
[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate
CID 118337744
[(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate
CID 118108943
[(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate
CID 172985425
[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate
CID 54379511
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate?
The IUPAC name of [(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate (CID 140755899) is [(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate.
What is the SMILES notation for [(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate?
The canonical SMILES for [(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate is CON=CCC[C@@H](COC(=O)c1ccc(C)cc1)OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate?
The InChIKey is SGUKJZRCICDWSZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20Cl3NO6S/c1-13-5-7-14(8-6-13)20(25)29-12-15(4-3-9-24-28-2)30-31(26,27)19-11-17(22)16(21)10-18(19)23/h5-11,15H,3-4,12H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate?
[(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate has a molecular weight of 508.81 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate is sourced from PubChem (CID 140755899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).