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Molecule
1,1′-[(1-Methylethylidene)Di-4,1-Phenylene] Bis(2-Aminobenzenesulfonate)
CAS: 68015-60-1 · C27H26N2O6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68015-60-1
- Molecular Formula
- C27H26N2O6S2
- Molecular Mass
- 538.65 g/mol
Identifiers
CAS Registry Number
68015-60-1
SMILES
CC(C)(c1ccc(OS(=O)(=O)c2ccccc2N)cc1)c1ccc(OS(=O)(=O)c2ccccc2N)cc1
InChI Key
XSHPYHIIELUPAR-UHFFFAOYSA-N
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
Names and Synonyms
- 1,1′-[(1-Methylethylidene)Di-4,1-Phenylene] Bis(2-Aminobenzenesulfonate) Systematic Name
- Benzenesulfonic acid, 2-amino-, 1,1′-[(1-methylethylidene)di-4,1-phenylene] ester Synonym
- Benzenesulfonic acid, 2-amino-, (1-methylethylidene)di-4,1-phenylene ester Synonym
- 1,1′-[(1-Methylethylidene)di-4,1-phenylene] bis(2-aminobenzenesulfonate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 538.65 g/mol | CAS Common Chemistry |
| 538.6470000000002 g/mol | RDKit | |
| 538.647 g/mol | RDKit | |
| 538.633 g/mol | chempirical lib | |
| 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 |
| 4.7123 | RDKit | |
| 4.26 | chempirical lib | |
| Molar Refractivity | 142.3483999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 538.1232285519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 538.65 g/mol. Edit any field — others recompute live.
