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3,3′-Dithiobis[Benzoic Acid]
CAS: 1227-49-2 | C14H10O4S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1227-49-2
Molecular Formula:
C14H10O4S2
Molecular Mass:
306.36 g/mol
Names and Synonyms:
3,3′-Dithiobis[Benzoic Acid]
Benzoic acid, 3,3′-dithiobis-
Benzoic acid, 3,3′-dithiodi-
3,3′-Dithiobis[benzoic acid]
3,3′-Dithiodibenzoic acid
NSC 113997
3,3′-Disulfanediyldibenzoic acid
3-[(3-Carboxyphenyl)disulfanyl]benzoic acid
Identifiers:
SMILES:
O=C(O)c1cccc(SSc2cccc(C(=O)O)c2)c1
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)
Key Properties
Melting Point
246 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.36 g/mol | CAS Common Chemistry |
| 306.36400000000003 g/mol | RDKit | |
| 306.0020508 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 78.51660000000004 | RDKit |
