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Molecule
Edans
CAS: 50402-56-7 · C12H14N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50402-56-7
- Molecular Formula
- C12H14N2O3S
- Molecular Mass
- 266.32 g/mol
Identifiers
CAS Registry Number
50402-56-7
SMILES
NCCNc1cccc2c(S(=O)(=O)O)cccc12
InChI Key
SJQRQOKXQKVJGJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O3S/c13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18(15,16)17/h1-6,14H,7-8,13H2,(H,15,16,17)
Names and Synonyms
- Edans Synonym
- 1-Naphthalenesulfonic acid, 5-[(2-aminoethyl)amino]- Synonym
- 5-[(2-Aminoethyl)amino]-1-naphthalenesulfonic acid Synonym
- 1,5-EDANS Synonym
- EDANS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.32 g/mol | CAS Common Chemistry |
| 266.322 g/mol | RDKit | |
| 266.315 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/EDANS | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)C=1C=CC=C2C(=CC=CC21)NCCN | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O3S/c13-7-8-14-11-5-1-4-10-9(11)3-2-6-12(10)18(15,16)17/h1-6,14H,7-8,13H2,(H,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=SJQRQOKXQKVJGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | EDANS | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.42 Ų | RDKit |
| LogP | 1.4570999999999998 | RDKit |
| 1.4571 | RDKit | |
| Molar Refractivity | 71.30670000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 266.072513308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 266.32 g/mol. Edit any field — others recompute live.
