methyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate

C18H19NO5S2 — CID 123150272

IUPACmethyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate
SMILESCOC(=O)C(=NOS(=O)(=O)Cc1ccc(C)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C18H19NO5S2/c1-13-4-8-15(9-5-13)12-26(21,22)24-19-17(18(20)23-3)25-16-10-6-14(2)7-11-16/h4-11H,12H2,1-3H3
InChIKeyAUORQSRHSAEHKR-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.43
Rot. Bonds5

About methyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate

methyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate (PubChem CID 123150272) has the molecular formula C18H19NO5S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is methyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate
PubChem CID123150272
Molecular FormulaC18H19NO5S2
Molecular Weight393.49 g/mol
Exact Mass393.07
IUPAC Namemethyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate
SMILESCOC(=O)C(=NOS(=O)(=O)Cc1ccc(C)cc1)Sc1ccc(C)cc1
InChIInChI=1S/C18H19NO5S2/c1-13-4-8-15(9-5-13)12-26(21,22)24-19-17(18(20)23-3)25-16-10-6-14(2)7-11-16/h4-11H,12H2,1-3H3
InChIKeyAUORQSRHSAEHKR-UHFFFAOYSA-N
XLogP3.43
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethynylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate
CID 123436601
methyl 2-(4-methylphenyl)sulfanyl-2-(naphthalen-1-ylmethylsulfonyloxyimino)acetate
CID 123178780
methyl 2-[methylidene-(4-methylphenyl)-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123559991
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
methyl 2-[(4-tert-butylphenyl)methylidene-methyl-oxo-λ6-sulfanyl]oxyimino-2-(4-methylphenyl)sulfanylacetate
CID 123148016
ethyl 2-(4-methylphenyl)sulfonyloxyimino-2-(4-nitrophenyl)sulfanylacetate
CID 123446378
fluoro (4-methylphenyl)methanesulfonate
CID 174842294
methyl 2-(4-methylphenyl)sulfanyl-3-nitroprop-2-enoate
CID 134695051
ethane;methyl 3-(4-methylphenyl)-2-oxopropanoate
CID 123299139
2-[(Z)-C-methoxycarbonyl-N-(4-methylphenyl)sulfonyloxycarbonimidoyl]sulfanylethyl benzoate
CID 130416241

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of methyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate (CID 123150272) is methyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for methyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate is COC(=O)C(=NOS(=O)(=O)Cc1ccc(C)cc1)Sc1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate?
The InChIKey is AUORQSRHSAEHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S2/c1-13-4-8-15(9-5-13)12-26(21,22)24-19-17(18(20)23-3)25-16-10-6-14(2)7-11-16/h4-11H,12H2,1-3H3.
What are the key properties of methyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate?
methyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate has a molecular weight of 393.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylphenyl)methylsulfonyloxyimino]-2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 123150272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).