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Molecule
Methanesulfonic Acid, 1-[(4-Methyl-2-Oxo-2H-1-Benzopyran-7-Yl)Amino]-, Sodium Salt (1:1)
CAS: 29197-94-2 · C11H11NNaO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29197-94-2
- Molecular Formula
- C11H11NNaO5S
- Molecular Mass
- 292.27 g/mol
Identifiers
CAS Registry Number
29197-94-2
SMILES
Cc1cc(=O)oc2cc(NCS(=O)(=O)O)ccc12.[Na]
InChI Key
JDPDVEXONMDODL-UHFFFAOYSA-N
InChI
InChI=1S/C11H11NO5S.Na/c1-7-4-11(13)17-10-5-8(2-3-9(7)10)12-6-18(14,15)16;/h2-5,12H,6H2,1H3,(H,14,15,16);
Names and Synonyms
- Methanesulfonic Acid, 1-[(4-Methyl-2-Oxo-2H-1-Benzopyran-7-Yl)Amino]-, Sodium Salt (1:1) Synonym
- Methanesulfonic acid, 1-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)amino]-, sodium salt (1:1) Synonym
- Coumarin, 4-methyl-7-[(sulfomethyl)amino]-, monosodium salt Synonym
- Methanesulfonic acid, [(4-methyl-2-oxo-2H-1-benzopyran-7-yl)amino]-, monosodium salt Synonym
- Coumarin, 4-methyl-7-[(sulfomethyl)amino]-, sodium salt Synonym
- 7-[(Sulfomethyl)amino]-4-methylcoumarin sodium salt Synonym
- Coumarin 175 Synonym
- NSC 338965 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.27 g/mol | CAS Common Chemistry |
| 292.26800000000003 g/mol | RDKit | |
| 292.268 g/mol | RDKit | |
| 293.269 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1OC=2C=C(C=CC2C(=C1)C)NCS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO5S.Na/c1-7-4-11(13)17-10-5-8(2-3-9(7)10)12-6-18(14,15)16;/h2-5,12H,6H2,1H3,(H,14,15,16); | CAS Common Chemistry |
| InChI Key | InChIKey=JDPDVEXONMDODL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanesulfonic acid, 1-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)amino]-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 96.61 Ų | RDKit |
| LogP | 0.9778199999999999 | RDKit |
| 0.9778 | RDKit | |
| Molar Refractivity | 73.01330000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 292.0255627320001 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
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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 = 292.27 g/mol. Edit any field — others recompute live.
