5-ethoxycarbonylfuran-2-sulfonate

C7H7O6S- — CID 3837677

IUPAC5-ethoxycarbonylfuran-2-sulfonate
SMILESCCOC(=O)c1ccc(S(=O)(=O)[O-])o1
InChIInChI=1S/C7H8O6S/c1-2-12-7(8)5-3-4-6(13-5)14(9,10)11/h3-4H,2H2,1H3,(H,9,10,11)/p-1
InChIKeyDEXWHQZGYJFXQL-UHFFFAOYSA-M
MW219.19 g/mol
LogP0.36
Rot. Bonds3

About 5-ethoxycarbonylfuran-2-sulfonate

5-ethoxycarbonylfuran-2-sulfonate (PubChem CID 3837677) has the molecular formula C7H7O6S- and a molecular weight of 219.19 g/mol. Its IUPAC name is 5-ethoxycarbonylfuran-2-sulfonate.

Molecular Properties

Compound Name5-ethoxycarbonylfuran-2-sulfonate
PubChem CID3837677
Molecular FormulaC7H7O6S-
Molecular Weight219.19 g/mol
Exact Mass219.00
IUPAC Name5-ethoxycarbonylfuran-2-sulfonate
SMILESCCOC(=O)c1ccc(S(=O)(=O)[O-])o1
InChIInChI=1S/C7H8O6S/c1-2-12-7(8)5-3-4-6(13-5)14(9,10)11/h3-4H,2H2,1H3,(H,9,10,11)/p-1
InChIKeyDEXWHQZGYJFXQL-UHFFFAOYSA-M
XLogP0.36
TPSA96.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-methoxycarbonylfuran-2-sulfonate
CID 87385701
ethyl 5-methylsulfanylfuran-2-carboxylate;ethyl 5-methylsulfonylfuran-2-carboxylate;methane
CID 159568628
ethyl 5-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]furan-2-carboxylate
CID 122141670
ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate
CID 146010164
ethyl 5-[(1-amino-4-methylpentan-2-yl)sulfamoyl]furan-2-carboxylate
CID 119983242
potassium 5-carboxyfuran-2-sulfonate
CID 90486300
ethyl 5-(2-ethoxy-2-oxoacetyl)furan-2-carboxylate
CID 146010161
ethyl 5-[[(2R)-2-(ethylamino)propyl]sulfamoyl]furan-2-carboxylate;hydrochloride
CID 120664749
ethyl 5-(piperidin-4-ylsulfamoyl)furan-2-carboxylate
CID 119960606
ethyl 5-[(2-amino-2-cyclopropylethyl)sulfamoyl]furan-2-carboxylate
CID 120582735
ethyl 5-[2-(2-methoxyethylamino)ethylsulfamoyl]furan-2-carboxylate;hydrochloride
CID 120717695
zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride
CID 57349193

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonylfuran-2-sulfonate?
The IUPAC name of 5-ethoxycarbonylfuran-2-sulfonate (CID 3837677) is 5-ethoxycarbonylfuran-2-sulfonate.
What is the SMILES notation for 5-ethoxycarbonylfuran-2-sulfonate?
The canonical SMILES for 5-ethoxycarbonylfuran-2-sulfonate is CCOC(=O)c1ccc(S(=O)(=O)[O-])o1.
What is the InChIKey of 5-ethoxycarbonylfuran-2-sulfonate?
The InChIKey is DEXWHQZGYJFXQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O6S/c1-2-12-7(8)5-3-4-6(13-5)14(9,10)11/h3-4H,2H2,1H3,(H,9,10,11)/p-1.
What are the key properties of 5-ethoxycarbonylfuran-2-sulfonate?
5-ethoxycarbonylfuran-2-sulfonate has a molecular weight of 219.19 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonylfuran-2-sulfonate is sourced from PubChem (CID 3837677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).