2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid

C10H12O7S2 — CID 139663947

IUPAC2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid
SMILESCCOC(=O)c1cc(S(=O)(=O)O)c(C(=O)OCC)s1
InChIInChI=1S/C10H12O7S2/c1-3-16-9(11)6-5-7(19(13,14)15)8(18-6)10(12)17-4-2/h5H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyCAGYNRXDFQSQQV-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.35
Rot. Bonds5

About 2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid

2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid (PubChem CID 139663947) has the molecular formula C10H12O7S2 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid.

Molecular Properties

Compound Name2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid
PubChem CID139663947
Molecular FormulaC10H12O7S2
Molecular Weight308.33 g/mol
Exact Mass308.00
IUPAC Name2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid
SMILESCCOC(=O)c1cc(S(=O)(=O)O)c(C(=O)OCC)s1
InChIInChI=1S/C10H12O7S2/c1-3-16-9(11)6-5-7(19(13,14)15)8(18-6)10(12)17-4-2/h5H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyCAGYNRXDFQSQQV-UHFFFAOYSA-N
XLogP1.35
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxycarbonyl-4-sulfothiophene-2-carboxylic acid
CID 139663930
2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid
CID 139663920
5-ethoxycarbonyl-4-sulfamoylthiophene-2-carboxylic acid
CID 139663926
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61310193
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764
ethyl 4-hydroxy-5-methylthiophene-2-carboxylate
CID 588232
diethyl 5-aminothiophene-2,4-dicarboxylate
CID 4082907
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
ethyl 5-(ethylsulfonylamino)-3-methylthiophene-2-carboxylate
CID 43406404
ethyl 4,5-diformylthiophene-2-carboxylate
CID 122375809
5-methoxycarbonyl-4-sulfamoylthiophene-2-carboxylic acid
CID 139663921

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid?
The IUPAC name of 2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid (CID 139663947) is 2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid.
What is the SMILES notation for 2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid?
The canonical SMILES for 2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid is CCOC(=O)c1cc(S(=O)(=O)O)c(C(=O)OCC)s1.
What is the InChIKey of 2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid?
The InChIKey is CAGYNRXDFQSQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O7S2/c1-3-16-9(11)6-5-7(19(13,14)15)8(18-6)10(12)17-4-2/h5H,3-4H2,1-2H3,(H,13,14,15).
What are the key properties of 2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid?
2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid has a molecular weight of 308.33 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid is sourced from PubChem (CID 139663947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).