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Molecule
Dabsyl Chloride
CAS: 56512-49-3 · C14H14ClN3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56512-49-3
- Molecular Formula
- C14H14ClN3O2S
- Molecular Mass
- 323.81 g/mol
Identifiers
CAS Registry Number
56512-49-3
SMILES
CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)Cl)cc2)cc1
InChI Key
VTVWTPGLLAELLI-UHFFFAOYSA-N
InChI
InChI=1S/C14H14ClN3O2S/c1-18(2)13-7-3-11(4-8-13)16-17-12-5-9-14(10-6-12)21(15,19)20/h3-10H,1-2H3
Names and Synonyms
- Dabsyl Chloride Synonym
- Benzenesulfonyl chloride, 4-[2-[4-(dimethylamino)phenyl]diazenyl]- Synonym
- Benzenesulfonyl chloride, 4-[[4-(dimethylamino)phenyl]azo]- Synonym
- 4-[2-[4-(Dimethylamino)phenyl]diazenyl]benzenesulfonyl chloride Synonym
- 4-Dimethylaminoazobenzene-4′-sulfonyl chloride Synonym
- Dabsyl chloride Synonym
- DABS-Cl Synonym
- 4-[[4-(Dimethylamino)phenyl]azo]benzenesulfonyl chloride Synonym
- 4′-(Dimethylamino)azobenzene-4-sulfonic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 323.81 g/mol | CAS Common Chemistry |
| 323.805 g/mol | RDKit | |
| 323.795 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(Cl)C1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14ClN3O2S/c1-18(2)13-7-3-11(4-8-13)16-17-12-5-9-14(10-6-12)21(15,19)20/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VTVWTPGLLAELLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dabsyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.1 Ų | RDKit |
| LogP | 4.095500000000003 | RDKit |
| 4.0955 | RDKit | |
| Molar Refractivity | 84.42580000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 323.049525368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
External Resources
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MW = 323.81 g/mol. Edit any field — others recompute live.
