2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate

C19H19NO7S2 — CID 130416241

IUPAC2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate
SMILESCOC(=O)/C(=N/OS(=O)(=O)c1ccc(C)cc1)SCCOC(=O)c1ccccc1
InChIInChI=1S/C19H19NO7S2/c1-14-8-10-16(11-9-14)29(23,24)27-20-17(19(22)25-2)28-13-12-26-18(21)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3/b20-17-
InChIKeyOMAITMRLLCRIQO-JZJYNLBNSA-N
MW437.50 g/mol
LogP2.78
Rot. Bonds7

About 2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate

2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate (PubChem CID 130416241) has the molecular formula C19H19NO7S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate.

Molecular Properties

Compound Name2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate
PubChem CID130416241
Molecular FormulaC19H19NO7S2
Molecular Weight437.50 g/mol
Exact Mass437.06
IUPAC Name2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate
SMILESCOC(=O)/C(=N/OS(=O)(=O)c1ccc(C)cc1)SCCOC(=O)c1ccccc1
InChIInChI=1S/C19H19NO7S2/c1-14-8-10-16(11-9-14)29(23,24)27-20-17(19(22)25-2)28-13-12-26-18(21)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3/b20-17-
InChIKeyOMAITMRLLCRIQO-JZJYNLBNSA-N
XLogP2.78
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123663829
methyl 2-(4-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123189311
methyl 2-benzylsulfonyloxyimino-2-[2-[2-(N-benzylsulfonyloxy-C-methoxycarbonylcarbonimidoyl)sulfanylethylsulfanyl]ethylsulfanyl]acetate
CID 123449099
[(E)-(1-cyano-2-oxo-2-phenylethylidene)amino] 4-methylbenzenesulfonate
CID 12553622
methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123559991
[1-(benzoyloxymethyl)-2-methyl-2-(4-methylphenyl)sulfonyloxycyclopropyl]methyl benzoate
CID 88693263
butyl 4-[[(Z)-N-(4-methylphenyl)sulfonyl-C-phenylcarbonimidoyl]amino]benzoate
CID 6195846
methyl 3-(4-methylphenyl)sulfonyloxy-2-phenylmethoxycarbonyliminopropanoate
CID 90709101
ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate
CID 177447347
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate
CID 123446378
[(2R,3R,4S,5S)-1-(benzenesulfonyloxy)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfonyloxyhexan-2-yl] benzoate
CID 99689503

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate?
The IUPAC name of 2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate (CID 130416241) is 2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate.
What is the SMILES notation for 2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate?
The canonical SMILES for 2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate is COC(=O)/C(=N/OS(=O)(=O)c1ccc(C)cc1)SCCOC(=O)c1ccccc1.
What is the InChIKey of 2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate?
The InChIKey is OMAITMRLLCRIQO-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H19NO7S2/c1-14-8-10-16(11-9-14)29(23,24)27-20-17(19(22)25-2)28-13-12-26-18(21)15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3/b20-17-.
What are the key properties of 2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate?
2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate has a molecular weight of 437.50 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate is sourced from PubChem (CID 130416241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).