azanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate

C14H19NO9S — CID 53392346

IUPACazanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate
SMILESCOCCOC(=O)c1c(C)oc2cc(OC)c(OS(=O)(=O)[O-])cc12.[NH4+]
InChIInChI=1S/C14H16O9S.H3N/c1-8-13(14(15)21-5-4-19-2)9-6-12(23-24(16,17)18)11(20-3)7-10(9)22-8;/h6-7H,4-5H2,1-3H3,(H,16,17,18);1H3
InChIKeyIURGUQZHJYQJFI-UHFFFAOYSA-N
MW377.37 g/mol
LogP1.77
Rot. Bonds7

About azanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate

azanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate (PubChem CID 53392346) has the molecular formula C14H19NO9S and a molecular weight of 377.37 g/mol. Its IUPAC name is azanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate.

Molecular Properties

Compound Nameazanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate
PubChem CID53392346
Molecular FormulaC14H19NO9S
Molecular Weight377.37 g/mol
Exact Mass377.08
IUPAC Nameazanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate
SMILESCOCCOC(=O)c1c(C)oc2cc(OC)c(OS(=O)(=O)[O-])cc12.[NH4+]
InChIInChI=1S/C14H16O9S.H3N/c1-8-13(14(15)21-5-4-19-2)9-6-12(23-24(16,17)18)11(20-3)7-10(9)22-8;/h6-7H,4-5H2,1-3H3,(H,16,17,18);1H3
InChIKeyIURGUQZHJYQJFI-UHFFFAOYSA-N
XLogP1.77
TPSA160.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-ethoxycarbonyl-2-[[3-ethoxycarbonyl-2-methyl-6-(2-phenylethoxy)-1-benzofuran-5-yl]oxymethyl]-6-methoxy-1-benzofuran-5-yl] sulfate
CID 172637941
sodium [3-ethoxycarbonyl-2-[(3-ethoxycarbonyl-2-methyl-6-propan-2-yloxy-1-benzofuran-5-yl)oxymethyl]-6-propan-2-yloxy-1-benzofuran-5-yl] sulfate
CID 53392341
ethyl 5-[[3-ethoxycarbonyl-5-[(6-ethoxy-3-ethoxycarbonyl-5-sulfooxy-1-benzofuran-2-yl)methoxy]-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate
CID 71734772
ethyl 5-[[5-[tert-butyl(dimethyl)silyl]oxy-3-ethoxycarbonyl-6-methoxy-1-benzofuran-2-yl]methoxy]-6-methoxy-2-methyl-1-benzofuran-3-carboxylate
CID 53392085
ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate
CID 1389833
2-methoxyethyl 2-methyl-5-[(4-methylphenyl)methoxy]-1-benzofuran-3-carboxylate
CID 2016192
2-methoxyethyl 5-[(2,5-dichlorophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 2887999
bis[3-(diethylamino)propyl] 2,6-dimethylfuro[2,3-f][1]benzofuran-3,7-dicarboxylate
CID 3664544
5-hydroxy-6-methoxy-2-methyl-1-benzofuran-3-carboxylic acid
CID 45269018
butyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 5061732
ethane;ethyl 5-hydroxy-2,6-dimethyl-1-benzofuran-3-carboxylate
CID 163379939
2-methoxyethyl 2-methoxy-5-sulfamoylbenzoate
CID 27910852

Frequently Asked Questions

What is the IUPAC name of azanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate?
The IUPAC name of azanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate (CID 53392346) is azanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate.
What is the SMILES notation for azanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate?
The canonical SMILES for azanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate is COCCOC(=O)c1c(C)oc2cc(OC)c(OS(=O)(=O)[O-])cc12.[NH4+].
What is the InChIKey of azanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate?
The InChIKey is IURGUQZHJYQJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O9S.H3N/c1-8-13(14(15)21-5-4-19-2)9-6-12(23-24(16,17)18)11(20-3)7-10(9)22-8;/h6-7H,4-5H2,1-3H3,(H,16,17,18);1H3.
What are the key properties of azanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate?
azanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate has a molecular weight of 377.37 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azanium [6-methoxy-3-(2-methoxyethoxycarbonyl)-2-methyl-1-benzofuran-5-yl] sulfate is sourced from PubChem (CID 53392346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).