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Molecule
3,4-Thiophenedicarboxylic Acid
CAS: 4282-29-5 · C6H4O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4282-29-5
- Molecular Formula
- C6H4O4S
- Molecular Mass
- 172.16 g/mol
Identifiers
CAS Registry Number
4282-29-5
SMILES
O=C(O)c1cscc1C(=O)O
InChI Key
ZWWLLYJRPKYTDF-UHFFFAOYSA-N
InChI
InChI=1S/C6H4O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)
Names and Synonyms
- 3,4-Thiophenedicarboxylic Acid Synonym
- 3,4-Thiophenedicarboxylic acid Synonym
- NSC 672208 Synonym
- NSC 81793 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.16 g/mol | CAS Common Chemistry |
| 172.161 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CSC=C1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZWWLLYJRPKYTDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230-231 °C | CAS Common Chemistry |
| Name | 3,4-Thiophenedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.1445 | RDKit |
| Molar Refractivity | 38.2376 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.983029608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 172.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4O4S.
