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1H-Indole-5-Sulfonic Acid, 2-Phenyl-, Sodium Salt (1:1)
CAS: 119205-39-9 | C14H11NNaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119205-39-9
Molecular Formula:
C14H11NNaO3S
Molecular Mass:
296.30 g/mol
Names and Synonyms:
1H-Indole-5-Sulfonic Acid, 2-Phenyl-, Sodium Salt (1:1)
1H-Indole-5-sulfonic acid, 2-phenyl-, sodium salt (1:1)
1H-Indole-5-sulfonic acid, 2-phenyl-, monosodium salt
Sodium 2-phenylindole-5-sulfonate
Identifiers:
SMILES:
O=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)cc2c1.[Na]
InChI:
InChI=1S/C14H11NO3S.Na/c16-19(17,18)12-6-7-13-11(8-12)9-14(15-13)10-4-2-1-3-5-10;/h1-9,15H,(H,16,17,18);
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 | 296.30 g/mol | CAS Common Chemistry |
| 296.30300000000005 g/mol | RDKit | |
| 296.035733492 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=CC=2NC(=CC2C1)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11NO3S.Na/c16-19(17,18)12-6-7-13-11(8-12)9-14(15-13)10-4-2-1-3-5-10;/h1-9,15H,(H,16,17,18); | CAS Common Chemistry |
| InChI Key | InChIKey=OGUBOLKGBKSEPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Indole-5-sulfonic acid, 2-phenyl-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 70.16 Ų | RDKit |
| LogP | 2.700800000000001 | RDKit |
| Molar Refractivity | 79.30330000000004 | RDKit |
