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Molecule
1H-Indole-5-Sulfonic Acid, 2-Phenyl-, Sodium Salt (1:1)
CAS: 119205-39-9 · C14H11NNaO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119205-39-9
- Molecular Formula
- C14H11NNaO3S
- Molecular Mass
- 296.30 g/mol
Identifiers
CAS Registry Number
119205-39-9
SMILES
O=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)cc2c1.[Na]
InChI Key
OGUBOLKGBKSEPF-UHFFFAOYSA-N
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);
Names and Synonyms
- 1H-Indole-5-Sulfonic Acid, 2-Phenyl-, Sodium Salt (1:1) Systematic Name
- 1H-Indole-5-sulfonic acid, 2-phenyl-, sodium salt (1:1) Synonym
- 1H-Indole-5-sulfonic acid, 2-phenyl-, monosodium salt Synonym
- Sodium 2-phenylindole-5-sulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.30 g/mol | CAS Common Chemistry |
| 296.30300000000005 g/mol | RDKit | |
| 296.303 g/mol | RDKit | |
| 298.312 g/mol | chempirical lib | |
| 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 |
| 2.7008 | RDKit | |
| Molar Refractivity | 79.30330000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 296.035733492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 296.30 g/mol. Edit any field — others recompute live.
