methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate

C17H17NO6S2 — CID 123663829

IUPACmethyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
SMILESCOC(=O)C(=NOS(=O)(=O)c1ccc(OC)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C17H17NO6S2/c1-12-4-8-14(9-5-12)25-16(17(19)23-3)18-24-26(20,21)15-10-6-13(22-2)7-11-15/h4-11H,1-3H3
InChIKeyZBEDAYDIFNLKGI-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.99
Rot. Bonds5

About methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate

methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate (PubChem CID 123663829) has the molecular formula C17H17NO6S2 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
PubChem CID123663829
Molecular FormulaC17H17NO6S2
Molecular Weight395.46 g/mol
Exact Mass395.05
IUPAC Namemethyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
SMILESCOC(=O)C(=NOS(=O)(=O)c1ccc(OC)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C17H17NO6S2/c1-12-4-8-14(9-5-12)25-16(17(19)23-3)18-24-26(20,21)15-10-6-13(22-2)7-11-15/h4-11H,1-3H3
InChIKeyZBEDAYDIFNLKGI-UHFFFAOYSA-N
XLogP2.99
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-acetamidophenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123189311
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 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate
CID 123446378
methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate
CID 123178780
methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123148016
[[1-cyano-2-[(4-methoxyphenyl)methylamino]-2-oxoethylidene]amino] 4-methylbenzenesulfonate
CID 171145423
methyl 2-[(4-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate
CID 123436601
2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate
CID 130416241
S-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate
CID 139607753
(4-methylphenyl) N-(4-ethenylphenyl)sulfonyloxyethanimidothioate
CID 123648959
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate (CID 123663829) is methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate is COC(=O)C(=NOS(=O)(=O)c1ccc(OC)cc1)Sc1ccc(C)cc1.
What is the InChIKey of methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate?
The InChIKey is ZBEDAYDIFNLKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO6S2/c1-12-4-8-14(9-5-12)25-16(17(19)23-3)18-24-26(20,21)15-10-6-13(22-2)7-11-15/h4-11H,1-3H3.
What are the key properties of methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate?
methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate has a molecular weight of 395.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyphenyl)sulfonyloxyimino-2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 123663829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).