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Sodium 1,2-Benzisoxazole-3-Methanesulfonate
CAS: 73101-64-1 | C8H7NNaO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73101-64-1
Molecular Formula:
C8H7NNaO4S
Molecular Mass:
236.20 g/mol
Names and Synonyms:
Sodium 1,2-Benzisoxazole-3-Methanesulfonate
1,2-Benzisoxazole-3-methanesulfonic acid, sodium salt (1:1)
1,2-Benzisoxazole-3-methanesulfonic acid, sodium salt
Sodium 1,2-benzisoxazole-3-methanesulfonate
Identifiers:
SMILES:
O=S(=O)(O)Cc1noc2ccccc12.[Na]
InChI:
InChI=1S/C8H7NO4S.Na/c10-14(11,12)5-7-6-3-1-2-4-8(6)13-9-7;/h1-4H,5H2,(H,10,11,12);
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 | 236.20 g/mol | CAS Common Chemistry |
| 236.204 g/mol | RDKit | |
| 235.999347984 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)CC1=NOC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO4S.Na/c10-14(11,12)5-7-6-3-1-2-4-8(6)13-9-7;/h1-4H,5H2,(H,10,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=HVFBXSXWWLOVTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium 1,2-benzisoxazole-3-methanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.4 Ų | RDKit |
| LogP | 0.8348000000000001 | RDKit |
| Molar Refractivity | 55.015600000000006 | RDKit |
