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Molecule
4-Hydrazinobenzenesulfonic Acid
CAS: 98-71-5 · C6H8N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-71-5
- Molecular Formula
- C6H8N2O3S
- Molecular Mass
- 188.21 g/mol
Identifiers
CAS Registry Number
98-71-5
SMILES
NNc1ccc(S(=O)(=O)O)cc1
InChI Key
IOMZCWUHFGMSEJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O3S/c7-8-5-1-3-6(4-2-5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11)
Names and Synonyms
- 4-Hydrazinobenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 4-hydrazinyl- Synonym
- Benzenesulfonic acid, p-hydrazino- Synonym
- Benzenesulfonic acid, 4-hydrazino- Synonym
- 4-Hydrazinylbenzenesulfonic acid Synonym
- p-Hydrazinobenzenesulfonic acid Synonym
- p-Sulfophenylhydrazine Synonym
- Phenylhydrazine-p-sulfonic acid Synonym
- 4-Sulfophenylhydrazine Synonym
- Phenylhydrazine-4-sulfonic acid Synonym
- 4-Hydrazinobenzenesulfonic acid Synonym
- p-Hydrazinophenylsulfonic acid Synonym
- NSC 1608 Synonym
- Sulfanilic acid hydrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.21 g/mol | CAS Common Chemistry |
| 188.208 g/mol | RDKit | |
| 188.201 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C1=CC=C(C=C1)NN | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O3S/c7-8-5-1-3-6(4-2-5)12(9,10)11/h1-4,8H,7H2,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=IOMZCWUHFGMSEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 286 °C | CAS Common Chemistry |
| Name | 4-Hydrazinobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.42 Ų | RDKit |
| LogP | 0.21890000000000004 | RDKit |
| 0.2189 | RDKit | |
| Molar Refractivity | 44.066700000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 188.025563116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 188.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2O3S.
