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Molecule
4-(Methylsulfonyl)-2-Nitrobenzoic Acid
CAS: 110964-79-9 · C8H7NO6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110964-79-9
- Molecular Formula
- C8H7NO6S
- Molecular Mass
- 245.21 g/mol
Identifiers
CAS Registry Number
110964-79-9
SMILES
CS(=O)(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChI Key
QNOUABMNRMROSL-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
Names and Synonyms
- 4-(Methylsulfonyl)-2-Nitrobenzoic Acid Systematic Name
- Benzoic acid, 4-(methylsulfonyl)-2-nitro- Synonym
- 2-Nitro-p-methylsulfonyl benzoic acid Synonym
- 4-Mesyl-2-nitrobenzoic acid Synonym
- 4-(Methylsulfonyl)-2-nitrobenzoic acid Synonym
- 2-Nitro-4-(methylsulfonyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.21 g/mol | CAS Common Chemistry |
| 245.212 g/mol | RDKit | |
| 245.205 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1N(=O)=O)S(=O)(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=QNOUABMNRMROSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212-213 °C | CAS Common Chemistry |
| Name | 4-(Methylsulfonyl)-2-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 114.58000000000001 Ų | RDKit |
| 114.58 Ų | RDKit | |
| LogP | 0.6965000000000001 | RDKit |
| 0.6965 | RDKit | |
| Molar Refractivity | 53.16550000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 244.999407944 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 245.21 g/mol. Edit any field — others recompute live.
