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Molecule
Benzoic Acid, 2-[Hydroxybis[4-(Sulfooxy)Phenyl]Methyl]-, Potassium Salt (1:3)
CAS: 62625-16-5 · C20H16K3O11S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62625-16-5
- Molecular Formula
- C20H16K3O11S2
- Molecular Mass
- 613.77 g/mol
Identifiers
CAS Registry Number
62625-16-5
SMILES
O=C(O)c1ccccc1C(O)(c1ccc(OS(=O)(=O)O)cc1)c1ccc(OS(=O)(=O)O)cc1.[K].[K].[K]
InChI Key
YEQHUSXDKBAFGF-UHFFFAOYSA-N
InChI
InChI=1S/C20H16O11S2.3K/c21-19(22)17-3-1-2-4-18(17)20(23,13-5-9-15(10-6-13)30-32(24,25)26)14-7-11-16(12-8-14)31-33(27,28)29;;;/h1-12,23H,(H,21,22)(H,24,25,26)(H,27,28,29);;;
Names and Synonyms
- Benzoic Acid, 2-[Hydroxybis[4-(Sulfooxy)Phenyl]Methyl]-, Potassium Salt (1:3) Synonym
- Benzoic acid, 2-[hydroxybis[4-(sulfooxy)phenyl]methyl]-, potassium salt (1:3) Synonym
- Benzoic acid, 2-[hydroxybis[4-(sulfooxy)phenyl]methyl]-, tripotassium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 613.77 g/mol | CAS Common Chemistry |
| 613.7650000000001 g/mol | RDKit | |
| 613.765 g/mol | RDKit | |
| 616.775 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C(O)C=1C=CC=CC1C(O)(C2=CC=C(OS(=O)(=O)O)C=C2)C3=CC=C(OS(=O)(=O)O)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H16O11S2.3K/c21-19(22)17-3-1-2-4-18(17)20(23,13-5-9-15(10-6-13)30-32(24,25)26)14-7-11-16(12-8-14)31-33(27,28)29;;;/h1-12,23H,(H,21,22)(H,24,25,26)(H,27,28,29);;; | CAS Common Chemistry |
| InChI Key | InChIKey=YEQHUSXDKBAFGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-[hydroxybis[4-(sulfooxy)phenyl]methyl]-, potassium salt (1:3) | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 184.73 Ų | RDKit |
| LogP | 0.8898 | RDKit |
| Molar Refractivity | 130.00130000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 612.9045233719999 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 613.77 g/mol. Edit any field — others recompute live.
