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Molecule
Dansyl Acid
CAS: 4272-77-9 · C12H13NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4272-77-9
- Molecular Formula
- C12H13NO3S
- Molecular Mass
- 251.31 g/mol
Identifiers
CAS Registry Number
4272-77-9
SMILES
CN(C)c1cccc2c(S(=O)(=O)O)cccc12
InChI Key
BBEQQKBWUHCIOU-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)
Names and Synonyms
- Dansyl Acid Synonym
- 1-Naphthalenesulfonic acid, 5-(dimethylamino)- Synonym
- 5-(Dimethylamino)-1-naphthalenesulfonic acid Synonym
- Dansyl acid Synonym
- 1-(Dimethylamino)-5-naphthalenesulfonic acid Synonym
- N,N-Dimethyl-1-naphthylamine-5-sulfonic acid Synonym
- 5-Dimethylamino-1-sulfonyl naphthalene Synonym
- DNS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.31 g/mol | CAS Common Chemistry |
| 251.30699999999996 g/mol | RDKit | |
| 251.307 g/mol | RDKit | |
| 251.3 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC=CC=2C1=CC=CC2N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=BBEQQKBWUHCIOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dansyl acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| LogP | 2.1525 | RDKit |
| 2.02 | chempirical lib | |
| Molar Refractivity | 68.08960000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 251.061614276 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 = 251.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13NO3S.
