2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid

C11H15NO5S — CID 170554767

IUPAC2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid
SMILESCOc1ccc(/C=N/CCS(=O)(=O)O)cc1OC
InChIInChI=1S/C11H15NO5S/c1-16-10-4-3-9(7-11(10)17-2)8-12-5-6-18(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,13,14,15)/b12-8+
InChIKeyRABXWNMDJMELGL-XYOKQWHBSA-N
MW273.31 g/mol
LogP1.01
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid

2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid (PubChem CID 170554767) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid
PubChem CID170554767
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid
SMILESCOc1ccc(/C=N/CCS(=O)(=O)O)cc1OC
InChIInChI=1S/C11H15NO5S/c1-16-10-4-3-9(7-11(10)17-2)8-12-5-6-18(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,13,14,15)/b12-8+
InChIKeyRABXWNMDJMELGL-XYOKQWHBSA-N
XLogP1.01
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate
CID 170554766
1-(3,4-dimethoxyphenyl)-N-octadecylmethanimine
CID 3094006
3-[(3,4-dimethoxyphenyl)methylideneamino]-N-methylpropan-1-amine
CID 70090398
4-[6-[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexyliminomethyl]-2-methoxyphenol
CID 136828234
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
(Z)-1-(3,4-dimethoxyphenyl)-N-methoxymethanimine
CID 5375403
4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 137185613
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
2-[(3-methoxy-4-methylphenyl)methylideneamino]-N-methylethanamine
CID 121346383
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
1-(3,4-dimethoxyphenyl)-N-(4-methylphenyl)methanimine
CID 964993
[4-[2-(2-hydroxyethoxy)ethyliminomethyl]-2-methoxyphenyl] (2R)-2-methoxypropanoate
CID 135271656

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid (CID 170554767) is 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid is COc1ccc(/C=N/CCS(=O)(=O)O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid?
The InChIKey is RABXWNMDJMELGL-XYOKQWHBSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-16-10-4-3-9(7-11(10)17-2)8-12-5-6-18(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,13,14,15)/b12-8+.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid?
2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid has a molecular weight of 273.31 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid is sourced from PubChem (CID 170554767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).