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Molecule
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
Identifiers
CAS Registry Number
7545-50-8
SMILES
Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O
InChI Key
KECOIASOKMSRFT-UHFFFAOYSA-N
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
Names and Synonyms
- Abps Common Name
- Phenol, 4,4′-sulfonylbis[2-amino- Synonym
- 4,4′-Sulfonylbis[2-aminophenol] Synonym
- 3,3′-Diamino-4,4′-dihydroxydiphenyl sulfone Synonym
- Bis(3-amino-4-hydroxyphenyl)sulfone Synonym
- 4,4′-Sulfonylbis(o-aminophenol) Synonym
- 2,2′-Diamino-4,4′-sulfonyldiphenol Synonym
- NSC 155173 Synonym
- 2,2′-Bis(3-amino-4-hydroxyphenyl) sulfone Synonym
- ABPS Synonym
- 4,4′-Dihydroxy-3,3′-diaminophenylsulfone Synonym
- DABS Synonym
- 2-Amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.30 g/mol | CAS Common Chemistry |
| 280.305 g/mol | RDKit | |
| 280.298 g/mol | chempirical lib | |
| 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 |
| 1.02 | chempirical lib | |
| Molar Refractivity | 70.49020000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 280.051777864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 280.30 g/mol. Edit any field — others recompute live.
