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Molecule
2-Nitrobenzenesulfonic Acid
CAS: 80-82-0 · C6H5NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-82-0
- Molecular Formula
- C6H5NO5S
- Molecular Mass
- 203.18 g/mol
Identifiers
CAS Registry Number
80-82-0
SMILES
O=[N+]([O-])c1ccccc1S(=O)(=O)O
InChI Key
HWTDMFJYBAURQR-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO5S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H,10,11,12)
Names and Synonyms
- 2-Nitrobenzenesulfonic Acid Systematic Name
- Benzenesulfonic acid, 2-nitro- Synonym
- Benzenesulfonic acid, o-nitro- Synonym
- 2-Nitrobenzenesulfonic acid Synonym
- o-Nitrobenzenesulfonic acid Synonym
- 2-Nitrobenzene-1-sulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.18 g/mol | CAS Common Chemistry |
| 203.17499999999995 g/mol | RDKit | |
| 203.175 g/mol | RDKit | |
| 203.168 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO5S/c8-7(9)5-3-1-2-4-6(5)13(10,11)12/h1-4H,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HWTDMFJYBAURQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-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 | 0.8414999999999999 | 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...
10 ppm
9
8
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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.
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.
