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1,1′-[(1-Methylethylidene)Di-4,1-Phenylene] Bis(2-Aminobenzenesulfonate)
CAS: 68015-60-1 | C27H26N2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68015-60-1
Molecular Formula:
C27H26N2O6S2
Molecular Mass:
538.65 g/mol
Names and Synonyms:
1,1′-[(1-Methylethylidene)Di-4,1-Phenylene] Bis(2-Aminobenzenesulfonate)
Benzenesulfonic acid, 2-amino-, 1,1′-[(1-methylethylidene)di-4,1-phenylene] ester
Benzenesulfonic acid, 2-amino-, (1-methylethylidene)di-4,1-phenylene ester
1,1′-[(1-Methylethylidene)di-4,1-phenylene] bis(2-aminobenzenesulfonate)
Identifiers:
SMILES:
CC(C)(c1ccc(OS(=O)(=O)c2ccccc2N)cc1)c1ccc(OS(=O)(=O)c2ccccc2N)cc1
InChI:
InChI=1S/C27H26N2O6S2/c1-27(2,19-11-15-21(16-12-19)34-36(30,31)25-9-5-3-7-23(25)28)20-13-17-22(18-14-20)35-37(32,33)26-10-6-4-8-24(26)29/h3-18H,28-29H2,1-2H3
Key Properties
Melting Point
158-159 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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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 |
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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 | 538.65 g/mol | CAS Common Chemistry |
| 538.6470000000002 g/mol | RDKit | |
| 538.1232285519999 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(OC1=CC=C(C=C1)C(C2=CC=C(OS(=O)(=O)C=3C=CC=CC3N)C=C2)(C)C)C=4C=CC=CC4N | CAS Common Chemistry |
| InChI | InChI=1S/C27H26N2O6S2/c1-27(2,19-11-15-21(16-12-19)34-36(30,31)25-9-5-3-7-23(25)28)20-13-17-22(18-14-20)35-37(32,33)26-10-6-4-8-24(26)29/h3-18H,28-29H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XSHPYHIIELUPAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-159 °C | CAS Common Chemistry |
| Name | 1,1′-[(1-Methylethylidene)di-4,1-phenylene] bis(2-aminobenzenesulfonate) | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 138.78 Ų | RDKit |
| LogP | 4.7123000000000035 | RDKit |
| Molar Refractivity | 142.3483999999999 | RDKit |
