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3-Nitrobenzenesulfonic Acid
CAS: 98-47-5 | C6H5NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98-47-5
Molecular Formula:
C6H5NO5S
Molecular Mass:
203.18 g/mol
Names and Synonyms:
3-Nitrobenzenesulfonic Acid
Benzenesulfonic acid, 3-nitro-
Benzenesulfonic acid, m-nitro-
3-Nitrobenzenesulfonic acid
3-Nitrophenylsulfonic acid
1-Nitro-3-benzenesulfonic acid
m-Nitrobenzenesulfonic acid
m-Nitrobenzenesulfonic acid
m-Nitrophenylsulfonic acid
NSC 166284
3-Nitrobenzene-1-sulfonic acid
Identifiers:
SMILES:
O=[N+]([O-])c1cccc(S(=O)(=O)O)c1
InChI:
InChI=1S/C6H5NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12)
Key Properties
Melting Point
103-104 °C
CAS Common Chemistry
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 | 203.18 g/mol | CAS Common Chemistry |
| 203.17499999999998 g/mol | RDKit | |
| 202.98884326 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 42.911000000000016 | RDKit |
