5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid

C8H8O7S2 — CID 139663930

IUPAC5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid
SMILESCCOC(=O)c1sc(C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C8H8O7S2/c1-2-15-8(11)6-5(17(12,13)14)3-4(16-6)7(9)10/h3H,2H2,1H3,(H,9,10)(H,12,13,14)
InChIKeyMKKHACUDCXDRDG-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.87
Rot. Bonds4

About 5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid

5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid (PubChem CID 139663930) has the molecular formula C8H8O7S2 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid
PubChem CID139663930
Molecular FormulaC8H8O7S2
Molecular Weight280.28 g/mol
Exact Mass279.97
IUPAC Name5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid
SMILESCCOC(=O)c1sc(C(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C8H8O7S2/c1-2-15-8(11)6-5(17(12,13)14)3-4(16-6)7(9)10/h3H,2H2,1H3,(H,9,10)(H,12,13,14)
InChIKeyMKKHACUDCXDRDG-UHFFFAOYSA-N
XLogP0.87
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid
CID 139663947
5-ethoxycarbonyl-4-sulfamoylthiophene-2-carboxylic acid
CID 139663926
2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid
CID 139663920
5-methoxycarbonyl-4-sulfamoylthiophene-2-carboxylic acid
CID 139663921
ethyl 5-methyl-4-phenylthiophene-2-carboxylate;5-methyl-4-phenylthiophene-2-carboxylic acid
CID 161205106
sodium;4-ethoxycarbonyl-2-sulfobenzoic acid;hydride
CID 174753124
potassium 3,5-bis(ethoxycarbonyl)benzenesulfonic acid
CID 23355943
4-[(2-amino-2-oxoethoxy)sulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 112672388
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
2-ethoxycarbonyl-1,3-thiazole-5-carboxylic acid
CID 66714979
3-tert-butylthiophene-2,5-dicarboxylic acid
CID 19860161
diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate
CID 132516731

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid (CID 139663930) is 5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid is CCOC(=O)c1sc(C(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid?
The InChIKey is MKKHACUDCXDRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O7S2/c1-2-15-8(11)6-5(17(12,13)14)3-4(16-6)7(9)10/h3H,2H2,1H3,(H,9,10)(H,12,13,14).
What are the key properties of 5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid?
5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid is sourced from PubChem (CID 139663930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).