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Molecule
2,2′-Dithiodibenzoic Acid
CAS: 119-80-2 · C14H10O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119-80-2
- Molecular Formula
- C14H10O4S2
- Molecular Mass
- 306.36 g/mol
Identifiers
CAS Registry Number
119-80-2
SMILES
O=C(O)c1ccccc1SSc1ccccc1C(=O)O
InChI Key
LBEMXJWGHIEXRA-UHFFFAOYSA-N
InChI
InChI=1S/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18)
Names and Synonyms
- 2,2′-Dithiodibenzoic Acid Systematic Name
- Benzoic acid, 2,2′-dithiobis- Synonym
- Benzoic acid, 2,2′-dithiodi- Synonym
- Benzoic acid, o,o′-dithiobis- Synonym
- 2,2′-Dithiobis[benzoic acid] Synonym
- Bis(2-carboxyphenyl) disulfide Synonym
- Diphenyl disulfide-2,2′-dicarboxylic acid Synonym
- Bis(o-carboxylphenyl) disulfide Synonym
- 2,2′-Dithiodibenzoic acid Synonym
- Dithiosalicylic acid Synonym
- NSC 405662 Synonym
- NSC 213 Synonym
- NSC 5346 Synonym
- NSC 633230 Synonym
- 2-[(2-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=CC1SSC=2C=CC=CC2C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H10O4S2/c15-13(16)9-5-1-3-7-11(9)19-20-12-8-4-2-6-10(12)14(17)18/h1-8H,(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=LBEMXJWGHIEXRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 289 °C | CAS Common Chemistry |
| Name | 2,2′-Dithiodibenzoic 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 | 78.51660000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 306.00205079999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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20
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| 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 = 306.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H10O4S2.
