1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate

C14H19NO8S — CID 123464873

IUPAC1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate
SMILESCOc1ccc(C(=NOS(C)(=O)=O)C(=O)OC(C)OC)cc1OC
InChIInChI=1S/C14H19NO8S/c1-9(19-2)22-14(16)13(15-23-24(5,17)18)10-6-7-11(20-3)12(8-10)21-4/h6-9H,1-5H3
InChIKeyFQCMHPXNDOODJA-UHFFFAOYSA-N
MW361.37 g/mol
LogP0.92
Rot. Bonds8

About 1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate

1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate (PubChem CID 123464873) has the molecular formula C14H19NO8S and a molecular weight of 361.37 g/mol. Its IUPAC name is 1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate.

Molecular Properties

Compound Name1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate
PubChem CID123464873
Molecular FormulaC14H19NO8S
Molecular Weight361.37 g/mol
Exact Mass361.08
IUPAC Name1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate
SMILESCOc1ccc(C(=NOS(C)(=O)=O)C(=O)OC(C)OC)cc1OC
InChIInChI=1S/C14H19NO8S/c1-9(19-2)22-14(16)13(15-23-24(5,17)18)10-6-7-11(20-3)12(8-10)21-4/h6-9H,1-5H3
InChIKeyFQCMHPXNDOODJA-UHFFFAOYSA-N
XLogP0.92
TPSA109.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione
CID 94686678
ethyl (2E)-2-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyloxyiminoacetate
CID 22648636
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
2-diethoxyphosphoryloxyimino-2-(3,4-dimethoxyphenyl)acetic acid
CID 73414404
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
2-(3,4-dimethoxyphenyl)-2-oxoacetyl chloride
CID 141177100
3,4-dimethoxy-N-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]benzamide
CID 113064982
2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone
CID 19388505
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1-(3,4-dimethoxyphenyl)-2-methylprop-2-en-1-one
CID 79189812
(3,4-dimethoxyphenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 14297404

Frequently Asked Questions

What is the IUPAC name of 1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate?
The IUPAC name of 1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate (CID 123464873) is 1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate.
What is the SMILES notation for 1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate?
The canonical SMILES for 1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate is COc1ccc(C(=NOS(C)(=O)=O)C(=O)OC(C)OC)cc1OC.
What is the InChIKey of 1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate?
The InChIKey is FQCMHPXNDOODJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO8S/c1-9(19-2)22-14(16)13(15-23-24(5,17)18)10-6-7-11(20-3)12(8-10)21-4/h6-9H,1-5H3.
What are the key properties of 1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate?
1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate has a molecular weight of 361.37 g/mol, XLogP of 0.92, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl 2-(3,4-dimethoxyphenyl)-2-methylsulfonyloxyiminoacetate is sourced from PubChem (CID 123464873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).