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Molecule
Benzoic Acid, 2,2′-Dithiobis[3-Methyl-
CAS: 13363-59-2 · C16H14O4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13363-59-2
- Molecular Formula
- C16H14O4S2
- Molecular Mass
- 334.42 g/mol
Identifiers
CAS Registry Number
13363-59-2
SMILES
Cc1cccc(C(=O)O)c1SSc1c(C)cccc1C(=O)O
InChI Key
NRIKVCMXILLQNH-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O4S2/c1-9-5-3-7-11(15(17)18)13(9)21-22-14-10(2)6-4-8-12(14)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)
Names and Synonyms
- Benzoic Acid, 2,2′-Dithiobis[3-Methyl- Synonym
- Benzoic acid, 2,2′-dithiobis[3-methyl- Synonym
- m-Toluic acid, 2,2′-dithiodi- Synonym
- 2,2′-Dithiobis(3-methylbenzoic acid) Synonym
- 2-[(2-Carboxy-6-methylphenyl)disulfanyl]-3-methylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.42 g/mol | CAS Common Chemistry |
| 334.41800000000006 g/mol | RDKit | |
| 334.418 g/mol | RDKit | |
| 336.297 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1SSC=2C(=CC=CC2C)C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O4S2/c1-9-5-3-7-11(15(17)18)13(9)21-22-14-10(2)6-4-8-12(14)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=NRIKVCMXILLQNH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 251-253 °C | CAS Common Chemistry |
| Name | Benzoic acid, 2,2′-dithiobis[3-methyl- | CAS Common Chemistry |
| Heavy Atom Count | 22 | 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 | 4.499240000000003 | RDKit |
| 4.4992 | RDKit | |
| Molar Refractivity | 87.99060000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 334.03335092799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 334.42 g/mol. Edit any field — others recompute live.
