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Molecule
3-Nitrobenzenesulfonic Acid
CAS: 98-47-5 · C6H5NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98-47-5
- Molecular Formula
- C6H5NO5S
- Molecular Mass
- 203.18 g/mol
Identifiers
CAS Registry Number
98-47-5
SMILES
O=[N+]([O-])c1cccc(S(=O)(=O)O)c1
InChI Key
ONMOULMPIIOVTQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12)
Names and Synonyms
- 3-Nitrobenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 3-nitro- Synonym
- Benzenesulfonic acid, m-nitro- Synonym
- 3-Nitrobenzenesulfonic acid Synonym
- 3-Nitrophenylsulfonic acid Synonym
- 1-Nitro-3-benzenesulfonic acid Synonym
- m-Nitrobenzenesulfonic acid Synonym
- m-Nitrobenzenesulfonic acid Synonym
- m-Nitrophenylsulfonic acid Synonym
- NSC 166284 Synonym
- 3-Nitrobenzene-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.18 g/mol | CAS Common Chemistry |
| 203.17499999999998 g/mol | RDKit | |
| 203.175 g/mol | RDKit | |
| 203.168 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1)S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ONMOULMPIIOVTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C | CAS Common Chemistry |
| Name | 3-Nitrobenzenesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.51 Ų | RDKit |
| LogP | 0.8415000000000001 | RDKit |
| 0.8415 | RDKit | |
| Molar Refractivity | 42.911000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 202.98884326 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 = 203.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO5S.
