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Abps
CAS: 7545-50-8 | C12H12N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7545-50-8
Molecular Formula:
C12H12N2O4S
Molecular Mass:
280.30 g/mol
Names and Synonyms:
Abps
Phenol, 4,4′-sulfonylbis[2-amino-
4,4′-Sulfonylbis[2-aminophenol]
3,3′-Diamino-4,4′-dihydroxydiphenyl sulfone
Bis(3-amino-4-hydroxyphenyl)sulfone
4,4′-Sulfonylbis(o-aminophenol)
2,2′-Diamino-4,4′-sulfonyldiphenol
NSC 155173
2,2′-Bis(3-amino-4-hydroxyphenyl) sulfone
ABPS
4,4′-Dihydroxy-3,3′-diaminophenylsulfone
DABS
2-Amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol
Identifiers:
SMILES:
Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O
InChI:
InChI=1S/C12H12N2O4S/c13-9-5-7(1-3-11(9)15)19(17,18)8-2-4-12(16)10(14)6-8/h1-6,15-16H,13-14H2
Key Properties
Melting Point
227-228 °C (decomp)
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 | 280.30 g/mol | CAS Common Chemistry |
| 280.305 g/mol | RDKit | |
| 280.051777864 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C1=CC=C(O)C(N)=C1)C2=CC=C(O)C(N)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O4S/c13-9-5-7(1-3-11(9)15)19(17,18)8-2-4-12(16)10(14)6-8/h1-6,15-16H,13-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KECOIASOKMSRFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 227-228 °C (decomp) | CAS Common Chemistry |
| Name | ABPS | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 126.64 Ų | RDKit |
| LogP | 1.095 | RDKit |
| Molar Refractivity | 70.49020000000002 | RDKit |
