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Molecule
5-Amino-2-[2-(4-Nitro-2-Sulfophenyl)Ethenyl]Benzenesulfonic Acid
CAS: 119-72-2 · C14H12N2O8S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119-72-2
- Molecular Formula
- C14H12N2O8S2
- Molecular Mass
- 400.39 g/mol
Identifiers
CAS Registry Number
119-72-2
SMILES
Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChI Key
GHBWBMDGBCKAQU-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2O8S2/c15-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(16(17)18)8-14(10)26(22,23)24/h1-8H,15H2,(H,19,20,21)(H,22,23,24)
Names and Synonyms
- 5-Amino-2-[2-(4-Nitro-2-Sulfophenyl)Ethenyl]Benzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 5-amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]- Synonym
- 2,2′-Stilbenedisulfonic acid, 4-amino-4′-nitro- Synonym
- 5-Amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid Synonym
- 4-Amino-4′-nitrostilbene-2,2′-disulfonic acid Synonym
- 4-Nitro-4′-aminostilbene-2,2′-disulfonic acid Synonym
- ANS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.39 g/mol | CAS Common Chemistry |
| 400.3900000000001 g/mol | RDKit | |
| 400.376 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=CC2=CC=C(N)C=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N2O8S2/c15-11-5-3-9(13(7-11)25(19,20)21)1-2-10-4-6-12(16(17)18)8-14(10)26(22,23)24/h1-8H,15H2,(H,19,20,21)(H,22,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=GHBWBMDGBCKAQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-2-[2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 177.89999999999998 Ų | RDKit |
| 177.9 Ų | RDKit | |
| LogP | 1.8408000000000004 | RDKit |
| 1.8408 | RDKit | |
| Molar Refractivity | 92.50800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 400.00350734399984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 400.39 g/mol. Edit any field — others recompute live.
