Back to Search
Molecule
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
Identifiers
CAS Registry Number
73101-64-1
SMILES
O=S(=O)(O)Cc1noc2ccccc12.[Na]
InChI Key
HVFBXSXWWLOVTO-UHFFFAOYSA-N
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);
Names and Synonyms
- Sodium 1,2-Benzisoxazole-3-Methanesulfonate Synonym
- 1,2-Benzisoxazole-3-methanesulfonic acid, sodium salt (1:1) Synonym
- 1,2-Benzisoxazole-3-methanesulfonic acid, sodium salt Synonym
- Sodium 1,2-benzisoxazole-3-methanesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.20 g/mol | CAS Common Chemistry |
| 236.204 g/mol | RDKit | |
| 238.213 g/mol | chempirical lib | |
| 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 |
| 0.8348 | RDKit | |
| 0.89 | chempirical lib | |
| Molar Refractivity | 55.015600000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 235.999347984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 236.20 g/mol. Edit any field — others recompute live.
