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Molecule
Sodium Tanshinone Iia Sulfonate
CAS: 69659-80-9 · C19H18NaO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 69659-80-9
- Molecular Formula
- C19H18NaO6S
- Molecular Mass
- 397.40 g/mol
Identifiers
CAS Registry Number
69659-80-9
SMILES
Cc1c(S(=O)(=O)O)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C.[Na]
InChI Key
PUARXSTWTFFKFU-UHFFFAOYSA-N
InChI
InChI=1S/C19H18O6S.Na/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24;/h6-7H,4-5,8H2,1-3H3,(H,22,23,24);
Names and Synonyms
- Sodium Tanshinone Iia Sulfonate Common Name
- Phenanthro[1,2-b]furan-2-sulfonic acid, 6,7,8,9,10,11-hexahydro-1,6,6-trimethyl-10,11-dioxo-, sodium salt (1:1) Synonym
- Phenanthro[1,2-b]furan-2-sulfonic acid, 6,7,8,9,10,11-hexahydro-1,6,6-trimethyl-10,11-dioxo-, sodium salt Synonym
- DS 201 Synonym
- Sodium tanshinone IIA sulfonate Synonym
- Tanshinone IIA sodium sulfonate Synonym
- Sulfotanshinone sodium II-A Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.40 g/mol | CAS Common Chemistry |
| 397.4040000000002 g/mol | RDKit | |
| 397.404 g/mol | RDKit | |
| 399.413 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1C(=O)C2=C(C=CC3=C2CCCC3(C)C)C=4OC(=C(C14)C)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C19H18O6S.Na/c1-9-13-15(20)16(21)14-10-5-4-8-19(2,3)12(10)7-6-11(14)17(13)25-18(9)26(22,23)24;/h6-7H,4-5,8H2,1-3H3,(H,22,23,24); | CAS Common Chemistry |
| InChI Key | InChIKey=PUARXSTWTFFKFU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium tanshinone IIA sulfonate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 101.65 Ų | RDKit |
| LogP | 3.1138200000000023 | RDKit |
| 3.1138 | RDKit | |
| Molar Refractivity | 99.07460000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| Exact Mass | 397.072178576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 397.40 g/mol. Edit any field — others recompute live.
