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Molecule
Benzenesulfonic Acid, 5-(Acetylamino)-2-[2-(4-Isothiocyanato-2-Sulfophenyl)Ethenyl]-, Sodium Salt (1:2)
CAS: 51023-76-8 · C17H14N2Na2O7S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51023-76-8
- Molecular Formula
- C17H14N2Na2O7S3
- Molecular Mass
- 500.49 g/mol
Identifiers
CAS Registry Number
51023-76-8
SMILES
CC(O)=Nc1ccc(C=Cc2ccc(N=C=S)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na].[Na]
InChI Key
PTNIXKUMMLOEEW-UHFFFAOYSA-N
InChI
InChI=1S/C17H14N2O7S3.2Na/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23;;/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26);;
Names and Synonyms
- Benzenesulfonic Acid, 5-(Acetylamino)-2-[2-(4-Isothiocyanato-2-Sulfophenyl)Ethenyl]-, Sodium Salt (1:2) Systematic Name
- Benzenesulfonic acid, 5-(acetylamino)-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]-, sodium salt (1:2) Synonym
- Benzenesulfonic acid, 5-(acetylamino)-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]-, disodium salt Synonym
- Disodium 4-acetamido-4′-isothiocyanatostilbene-2,2′-disulfonate Synonym
- SITS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 500.49 g/mol | CAS Common Chemistry |
| 500.4870000000002 g/mol | RDKit | |
| 500.487 g/mol | RDKit | |
| 502.482 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(NC1=CC=C(C=CC2=CC=C(N=C=S)C=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H14N2O7S3.2Na/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23;;/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26);; | CAS Common Chemistry |
| InChI Key | InChIKey=PTNIXKUMMLOEEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 5-(acetylamino)-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 153.69 Ų | RDKit |
| LogP | 2.931000000000001 | RDKit |
| 2.931 | RDKit | |
| Molar Refractivity | 123.03300000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 499.9758523479999 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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20
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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.
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MW = 500.49 g/mol. Edit any field — others recompute live.
