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Molecule
Barium Diphenylamine-4-Sulfonate
CAS: 6211-24-1 · C12H11BaNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6211-24-1
- Molecular Formula
- C12H11BaNO3S
- Molecular Mass
- 386.62 g/mol
Identifiers
CAS Registry Number
6211-24-1
SMILES
O=S(=O)(O)c1ccc(Nc2ccccc2)cc1.[Ba]
InChI Key
CTWPNQULKVDWQS-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO3S.Ba/c14-17(15,16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;/h1-9,13H,(H,14,15,16);
Names and Synonyms
- Barium Diphenylamine-4-Sulfonate Synonym
- Benzenesulfonic acid, 4-(phenylamino)-, barium salt (2:1) Synonym
- Sulfanilic acid, N-phenyl-, barium salt (2:1) Synonym
- N-Phenylsufanilic acid barium salt Synonym
- Barium diphenylamine-4-sulfonate Synonym
- Diphenylamine-4-sulfonic acid barium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.62 g/mol | CAS Common Chemistry |
| 386.951211412 g/mol | RDKit | |
| 386.619 g/mol | RDKit | |
| 388.627 g/mol | chempirical lib | |
| Canonical SMILES | [Ba].O=S(=O)(O)C1=CC=C(C=C1)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO3S.Ba/c14-17(15,16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;/h1-9,13H,(H,14,15,16); | CAS Common Chemistry |
| InChI Key | InChIKey=CTWPNQULKVDWQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Barium diphenylamine-4-sulfonate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.4 Ų | RDKit |
| LogP | 2.2961 | RDKit |
| Molar Refractivity | 71.73530000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 386.619 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 386.62 g/mol. Edit any field — others recompute live.
