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Dansyl Acid
CAS: 4272-77-9 | C12H13NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4272-77-9
Molecular Formula:
C12H13NO3S
Molecular Mass:
251.31 g/mol
Names and Synonyms:
Dansyl Acid
1-Naphthalenesulfonic acid, 5-(dimethylamino)-
5-(Dimethylamino)-1-naphthalenesulfonic acid
Dansyl acid
1-(Dimethylamino)-5-naphthalenesulfonic acid
N,N-Dimethyl-1-naphthylamine-5-sulfonic acid
5-Dimethylamino-1-sulfonyl naphthalene
DNS
Identifiers:
SMILES:
CN(C)c1cccc2c(S(=O)(=O)O)cccc12
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
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 |
|---|
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 | 251.31 g/mol | CAS Common Chemistry |
| 251.30699999999996 g/mol | RDKit | |
| 251.061614276 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 68.08960000000003 | RDKit |
