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Molecule
3,3′-Dithiobis[Benzoic Acid]
CAS: 1227-49-2 · C14H10O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1227-49-2
- Molecular Formula
- C14H10O4S2
- Molecular Mass
- 306.36 g/mol
Identifiers
CAS Registry Number
1227-49-2
SMILES
O=C(O)c1cccc(SSc2cccc(C(=O)O)c2)c1
InChI Key
GFUOAUHUTVPUIJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H10O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H,(H,15,16)(H,17,18)
Names and Synonyms
- 3,3′-Dithiobis[Benzoic Acid] Synonym
- Benzoic acid, 3,3′-dithiobis- Synonym
- Benzoic acid, 3,3′-dithiodi- Synonym
- 3,3′-Dithiobis[benzoic acid] Synonym
- 3,3′-Dithiodibenzoic acid Synonym
- NSC 113997 Synonym
- 3,3′-Disulfanediyldibenzoic acid Synonym
- 3-[(3-Carboxyphenyl)disulfanyl]benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.36 g/mol | CAS Common Chemistry |
| 306.36400000000003 g/mol | RDKit | |
| 306.364 g/mol | RDKit | |
| 308.243 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=C(SSC2=CC=CC(=C2)C(=O)O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H,(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=GFUOAUHUTVPUIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 246 °C | CAS Common Chemistry |
| Name | 3,3′-Dithiobis[benzoic acid] | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 3.8824000000000023 | RDKit |
| 3.8824 | RDKit | |
| Molar Refractivity | 78.51660000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 306.0020508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 306.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10O4S2.
