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Molecule
Benzenesulfonic Acid, 4-[(1,3-Dioxobutyl)Amino]-5-Methoxy-2-Methyl-, Sodium Salt (1:1)
CAS: 133167-77-8 · C12H15NNaO6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 133167-77-8
- Molecular Formula
- C12H15NNaO6S
- Molecular Mass
- 324.31 g/mol
Identifiers
CAS Registry Number
133167-77-8
SMILES
COc1cc(S(=O)(=O)O)c(C)cc1NC(=O)CC(C)=O.[Na]
InChI Key
BLXXIGHGYWSNIA-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO6S.Na/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);
Names and Synonyms
- Benzenesulfonic Acid, 4-[(1,3-Dioxobutyl)Amino]-5-Methoxy-2-Methyl-, Sodium Salt (1:1) Synonym
- Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, sodium salt (1:1) Synonym
- Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, monosodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.31 g/mol | CAS Common Chemistry |
| 324.3100000000001 g/mol | RDKit | |
| 325.311 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(NC=1C=C(C(=CC1OC)S(=O)(=O)O)C)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO6S.Na/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); | CAS Common Chemistry |
| InChI Key | InChIKey=BLXXIGHGYWSNIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 4-[(1,3-dioxobutyl)amino]-5-methoxy-2-methyl-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.77000000000001 Ų | RDKit |
| 109.77 Ų | RDKit | |
| LogP | 0.7871199999999998 | RDKit |
| 0.7871 | RDKit | |
| Molar Refractivity | 77.22730000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 324.05177748000006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 324.31 g/mol. Edit any field — others recompute live.
