ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate

C17H16N2O7S2 — CID 123446378

IUPACethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate
SMILESCCOC(=O)C(=NOS(=O)(=O)c1ccc(C)cc1)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O7S2/c1-3-25-17(20)16(27-14-8-6-13(7-9-14)19(21)22)18-26-28(23,24)15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3
InChIKeyBADBZAODZYMTHI-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.28
Rot. Bonds6

About ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate

ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate (PubChem CID 123446378) has the molecular formula C17H16N2O7S2 and a molecular weight of 424.46 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate
PubChem CID123446378
Molecular FormulaC17H16N2O7S2
Molecular Weight424.46 g/mol
Exact Mass424.04
IUPAC Nameethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate
SMILESCCOC(=O)C(=NOS(=O)(=O)c1ccc(C)cc1)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O7S2/c1-3-25-17(20)16(27-14-8-6-13(7-9-14)19(21)22)18-26-28(23,24)15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3
InChIKeyBADBZAODZYMTHI-UHFFFAOYSA-N
XLogP3.28
TPSA125.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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
ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate
CID 10687930
methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123559991
methyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate
CID 123150272
ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate
CID 10643073
(4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate
CID 143782426
ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate
CID 177447347
ethyl N-[methyl-(4-nitrophenyl)-oxo-λ6-sulfanylidene]carbamate
CID 59674069
ethanol;1-methyl-4-nitrobenzene
CID 91088173
ethyl (Z)-3-(4-nitrophenyl)sulfonylprop-2-enoate
CID 15327324
(4-methylphenyl) N-(4-ethenylphenyl)sulfonyloxyethanimidothioate
CID 123648959

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate (CID 123446378) is ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate is CCOC(=O)C(=NOS(=O)(=O)c1ccc(C)cc1)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is BADBZAODZYMTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7S2/c1-3-25-17(20)16(27-14-8-6-13(7-9-14)19(21)22)18-26-28(23,24)15-10-4-12(2)5-11-15/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate?
ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 424.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 123446378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).