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Molecule
N-Methyl-4-Nitrobenzenemethanesulfonamide
CAS: 85952-29-0 · C8H10N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 85952-29-0
- Molecular Formula
- C8H10N2O4S
- Molecular Mass
- 230.24 g/mol
Identifiers
CAS Registry Number
85952-29-0
SMILES
CNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChI Key
KZWPBAASZYQWIV-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O4S/c1-9-15(13,14)6-7-2-4-8(5-3-7)10(11)12/h2-5,9H,6H2,1H3
Names and Synonyms
- N-Methyl-4-Nitrobenzenemethanesulfonamide Common Name
- Benzenemethanesulfonamide, N-methyl-4-nitro- Synonym
- N-Methyl-4-nitrobenzenemethanesulfonamide Synonym
- 4-(((Methylamino)sulfonyl)methyl)nitrobenzene Synonym
- 1-(4-Nitrophenyl)-N-methylmethanesulfonamide Synonym
- (4-Nitro-phenyl)-methanesulfonic acid methylamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.24 g/mol | CAS Common Chemistry |
| 230.245 g/mol | RDKit | |
| 230.238 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)CS(=O)(=O)NC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O4S/c1-9-15(13,14)6-7-2-4-8(5-3-7)10(11)12/h2-5,9H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KZWPBAASZYQWIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Methyl-4-nitrobenzenemethanesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.31 Ų | RDKit |
| LogP | 0.6440000000000001 | RDKit |
| 0.644 | RDKit | |
| Molar Refractivity | 54.77990000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 230.0361278 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
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 = 230.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O4S.
