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Molecule
Benzenesulfonic Acid, 4-[(1,3-Dioxobutyl)Amino]-5-Methoxy-2-Methyl-, Ammonium Salt (1:1)
CAS: 72705-22-7 · C12H18N2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 72705-22-7
- Molecular Formula
- C12H18N2O6S
- Molecular Mass
- 318.35 g/mol
Identifiers
CAS Registry Number
72705-22-7
SMILES
COc1cc(S(=O)(=O)O)c(C)cc1NC(=O)CC(C)=O.N
InChI Key
ZPDRZMNAFLBUOA-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO6S.H3N/c1-7-4-9(13-12(15)5-8(2)14)10(19-3)6-11(7)20(16,17)18;/h4,6H,5H2,1-3H3,(H,13,15)(H,16,17,18);1H3
Names and Synonyms
- Benzenesulfonic Acid, 4-[(1,3-Dioxobutyl)Amino]-5-Methoxy-2-Methyl-, Ammonium Salt (1:1) Synonym
- Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, ammonium salt (1:1) Synonym
- Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, monoammonium salt Synonym
- 3-Acetoacetylamino-4-methoxytoluene-6-sulfonic acid ammonium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.35 g/mol | CAS Common Chemistry |
| 318.3510000000001 g/mol | RDKit | |
| 318.351 g/mol | RDKit | |
| 318.344 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C=C(C(=CC1OC)S(=O)(=O)O)C)CC(=O)C.N | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO6S.H3N/c1-7-4-9(13-12(15)5-8(2)14)10(19-3)6-11(7)20(16,17)18;/h4,6H,5H2,1-3H3,(H,13,15)(H,16,17,18);1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPDRZMNAFLBUOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, ammonium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 144.77 Ų | RDKit |
| 153.77 Ų | chempirical lib | |
| LogP | 1.3299199999999998 | RDKit |
| 1.3299 | RDKit | |
| 1.4 | chempirical lib | |
| Molar Refractivity | 76.49540000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 318.08855729600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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.
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MW = 318.35 g/mol. Edit any field — others recompute live.
