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

C19H18Cl3NO5S — CID 118337662

IUPAC[(2S)-5-imino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate
SMILES[H]/N=C/CC[C@@H](COC(=O)c1ccc(C)cc1)OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C19H18Cl3NO5S/c1-12-4-6-13(7-5-12)19(24)27-11-14(3-2-8-23)28-29(25,26)18-10-16(21)15(20)9-17(18)22/h4-10,14,23H,2-3,11H2,1H3/b23-8+/t14-/m0/s1
InChIKeyZEMRQTINQJBLCQ-GRLVRZOXSA-N
MW478.78 g/mol
LogP5.32
Rot. Bonds9

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

[(2S)-5-imino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate (PubChem CID 118337662) has the molecular formula C19H18Cl3NO5S and a molecular weight of 478.78 g/mol. Its IUPAC name is [(2S)-5-imino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-5-imino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate
PubChem CID118337662
Molecular FormulaC19H18Cl3NO5S
Molecular Weight478.78 g/mol
Exact Mass477.00
IUPAC Name[(2S)-5-imino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate
SMILES[H]/N=C/CC[C@@H](COC(=O)c1ccc(C)cc1)OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C19H18Cl3NO5S/c1-12-4-6-13(7-5-12)19(24)27-11-14(3-2-8-23)28-29(25,26)18-10-16(21)15(20)9-17(18)22/h4-10,14,23H,2-3,11H2,1H3/b23-8+/t14-/m0/s1
InChIKeyZEMRQTINQJBLCQ-GRLVRZOXSA-N
XLogP5.32
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.78
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate
CID 140755899
[2-(4-fluorophenyl)sulfonyloxy-5-oxopentyl] 4-methylbenzoate
CID 144931051
[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
CID 118337673
[(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate
CID 118337641
[(2R,3S,5E)-3-benzoyloxy-5-methoxyimino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] benzoate
CID 118108794
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391
[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate
CID 54379511
[(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
CID 159971588
[(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
but-3-enyl 4-methylbenzoate
CID 13040417
2-methylpropyl 4-methylsulfonylbenzoate
CID 19433711
(2R)-2-[(2S)-1-(4-methylbenzoyl)oxybutan-2-yl]oxypropanoic acid
CID 143157473

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-imino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate?
The IUPAC name of [(2S)-5-imino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate (CID 118337662) is [(2S)-5-imino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate.
What is the SMILES notation for [(2S)-5-imino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate?
The canonical SMILES for [(2S)-5-imino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate is [H]/N=C/CC[C@@H](COC(=O)c1ccc(C)cc1)OS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [(2S)-5-imino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate?
The InChIKey is ZEMRQTINQJBLCQ-GRLVRZOXSA-N. The full InChI is InChI=1S/C19H18Cl3NO5S/c1-12-4-6-13(7-5-12)19(24)27-11-14(3-2-8-23)28-29(25,26)18-10-16(21)15(20)9-17(18)22/h4-10,14,23H,2-3,11H2,1H3/b23-8+/t14-/m0/s1.
What are the key properties of [(2S)-5-imino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate?
[(2S)-5-imino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate has a molecular weight of 478.78 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-imino-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-methylbenzoate is sourced from PubChem (CID 118337662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).