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Molecule
1-Azulenesulfonic Acid, 3,8-Dimethyl-5-(1-Methylethyl)-, Sodium Salt (1:1)
CAS: 6223-35-4 · C15H18NaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6223-35-4
- Molecular Formula
- C15H18NaO3S
- Molecular Mass
- 301.36 g/mol
Identifiers
CAS Registry Number
6223-35-4
SMILES
Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2.[Na]
InChI Key
ALJAEUGLKAEWPT-UHFFFAOYSA-N
InChI
InChI=1S/C15H18O3S.Na/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18;/h5-9H,1-4H3,(H,16,17,18);
Names and Synonyms
- 1-Azulenesulfonic Acid, 3,8-Dimethyl-5-(1-Methylethyl)-, Sodium Salt (1:1) Synonym
- 1-Azulenesulfonic acid, 3,8-dimethyl-5-(1-methylethyl)-, sodium salt (1:1) Synonym
- 1-Azulenesulfonic acid, 5-isopropyl-3,8-dimethyl-, sodium salt Synonym
- 1-Azulenesulfonic acid, 3,8-dimethyl-5-(1-methylethyl)-, sodium salt Synonym
- Sodium 5-isopropyl-3,8-dimethyl-1-azulenesulfonate Synonym
- Azulen SN Synonym
- Azupromin Synonym
- Sodium 7-isopropyl-1,4-dimethylazulene-3-sulfonate Synonym
- Sodium guaiazulene-3-sulfonate Synonym
- Sodium 1,4-dimethyl-7-isopropylazulene-3-sulfonate Synonym
- Azunol ST Synonym
- Sodium guaiazulenesulfonate Synonym
- Azulene SN Synonym
- Sodium 3-methyl-5-isopropyl-8-methylazulenesulfonate Synonym
- Sodium gualenate Synonym
- Guaiazulene 3-sulfonate sodium salt Synonym
- Guaiazulene soluble Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.36 g/mol | CAS Common Chemistry |
| 301.363 g/mol | RDKit | |
| 302.364 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=C(C2=CC(=CC=C(C21)C)C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H18O3S.Na/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18;/h5-9H,1-4H3,(H,16,17,18); | CAS Common Chemistry |
| InChI Key | InChIKey=ALJAEUGLKAEWPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | 1-Azulenesulfonic acid, 3,8-dimethyl-5-(1-methylethyl)-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | 3.397540000000002 | RDKit |
| 3.3975 | RDKit | |
| 3.68 | chempirical lib | |
| Molar Refractivity | 82.19560000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 301.087434716 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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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 = 301.36 g/mol. Edit any field — others recompute live.
