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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
Names and Synonyms:
Methanesulfonic Acid, 1-[(4-Methyl-2-Oxo-2H-1-Benzopyran-7-Yl)Amino]-, Sodium Salt (1:1)
Methanesulfonic acid, 1-[(4-methyl-2-oxo-2H-1-benzopyran-7-yl)amino]-, sodium salt (1:1)
Coumarin, 4-methyl-7-[(sulfomethyl)amino]-, monosodium salt
Methanesulfonic acid, [(4-methyl-2-oxo-2H-1-benzopyran-7-yl)amino]-, monosodium salt
Coumarin, 4-methyl-7-[(sulfomethyl)amino]-, sodium salt
7-[(Sulfomethyl)amino]-4-methylcoumarin sodium salt
Coumarin 175
NSC 338965
Identifiers:
SMILES:
Cc1cc(=O)oc2cc(NCS(=O)(=O)O)ccc12.[Na]
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);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.27 g/mol | CAS Common Chemistry |
| 292.26800000000003 g/mol | RDKit | |
| 292.0255627320001 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 73.01330000000003 | RDKit |
