ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate

C19H21NO7S — CID 22648636

IUPACethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate
SMILESCCOC(=O)/C(=N/OS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H21NO7S/c1-5-26-19(21)18(14-8-11-16(24-3)17(12-14)25-4)20-27-28(22,23)15-9-6-13(2)7-10-15/h6-12H,5H2,1-4H3/b20-18+
InChIKeyDXEMTRTWVFHJGL-CZIZESTLSA-N
MW407.44 g/mol
LogP2.68
Rot. Bonds8

About ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate

ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate (PubChem CID 22648636) has the molecular formula C19H21NO7S and a molecular weight of 407.44 g/mol. Its IUPAC name is ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate.

Molecular Properties

Compound Nameethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate
PubChem CID22648636
Molecular FormulaC19H21NO7S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Nameethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate
SMILESCCOC(=O)/C(=N/OS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H21NO7S/c1-5-26-19(21)18(14-8-11-16(24-3)17(12-14)25-4)20-27-28(22,23)15-9-6-13(2)7-10-15/h6-12H,5H2,1-4H3/b20-18+
InChIKeyDXEMTRTWVFHJGL-CZIZESTLSA-N
XLogP2.68
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-[cyano-(3,4-dimethoxyphenyl)methylidene]amino] 4-methylbenzenesulfonate
CID 59064224
ethyl 2-(4-methylphenyl)-2-methylsulfonyloxyiminoacetate
CID 58079029
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 3719300
1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate
CID 123464873
3,4-dimethoxy-N-methyl-N-(4-methylphenyl)sulfonylbenzamide
CID 174695598
ethyl (3E)-3-(4-methylphenyl)sulfonyloxyiminopentanoate
CID 177447347
2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid
CID 73414404
ethyl 2-(3-ethoxy-4-methoxyphenyl)-2-oxoacetate
CID 91657232
ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 134963729
ethyl 4-(4-methylphenyl)-2,4-dioxobutanoate
CID 595052
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 6173114
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methylphenyl)acetate
CID 2944500

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate?
The IUPAC name of ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate (CID 22648636) is ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate.
What is the SMILES notation for ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate?
The canonical SMILES for ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate is CCOC(=O)/C(=N/OS(=O)(=O)c1ccc(C)cc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate?
The InChIKey is DXEMTRTWVFHJGL-CZIZESTLSA-N. The full InChI is InChI=1S/C19H21NO7S/c1-5-26-19(21)18(14-8-11-16(24-3)17(12-14)25-4)20-27-28(22,23)15-9-6-13(2)7-10-15/h6-12H,5H2,1-4H3/b20-18+.
What are the key properties of ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate?
ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate has a molecular weight of 407.44 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate is sourced from PubChem (CID 22648636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).