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4,4′-Diamino-2,2′-Stilbenedisulfonic Acid
CAS: 81-11-8 | C14H14N2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81-11-8
Molecular Formula:
C14H14N2O6S2
Molecular Mass:
370.41 g/mol
Names and Synonyms:
4,4′-Diamino-2,2′-Stilbenedisulfonic Acid
Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-amino-
2,2′-Stilbenedisulfonic acid, 4,4′-diamino-
2,2′-(1,2-Ethenediyl)bis[5-aminobenzenesulfonic acid]
Amsonic acid
DASD
p,p′-Diaminodiphenylethylene-o,o′-disulfonic acid
Flavonic acid
4,4′-Diamino-2,2′-stilbenedisulfonic acid
p,p′-Diaminostilbene-o,o′-disulfonic acid
2,2′-Disulfo-4,4′-stilbenediamine
Diaminostilbenedisulfonic acid
DAS
NSC 163
DSD acid
Identifiers:
SMILES:
Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChI:
InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22)
Key Properties
Melting Point
>300 °C
CAS Common Chemistry
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 | 370.41 g/mol | CAS Common Chemistry |
| 370.4080000000001 g/mol | RDKit | |
| 370.0293281679999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4,4%E2%80%B2-Diamino-2,2%E2%80%B2-stilbenedisulfonic_acid | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C1=CC(N)=CC=C1C=CC2=CC=C(N)C=C2S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H14N2O6S2/c15-11-5-3-9(13(7-11)23(17,18)19)1-2-10-4-6-12(16)8-14(10)24(20,21)22/h1-8H,15-16H2,(H,17,18,19)(H,20,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=REJHVSOVQBJEBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Diaminostilbenedisulfonic acid | CAS Common Chemistry |
| 4,4′-Diamino-2,2′-stilbenedisulfonic acid | CAS Common Chemistry | |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 160.78 Ų | RDKit |
| LogP | 1.5148000000000008 | RDKit |
| Molar Refractivity | 90.26600000000002 | RDKit |
