Back to Search
1-Propanesulfonic Acid, 3-(2-Benzothiazolylthio)-, Sodium Salt (1:1)
CAS: 49625-94-7 | C10H11NNaO3S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
49625-94-7
Molecular Formula:
C10H11NNaO3S3
Molecular Mass:
312.39 g/mol
Names and Synonyms:
1-Propanesulfonic Acid, 3-(2-Benzothiazolylthio)-, Sodium Salt (1:1)
Sodium 3-(benzothiazolyl-2-thio)propylsulfonate
1-Propanesulfonic acid, 3-(2-benzothiazolylthio)-, sodium salt (1:1)
1-Propanesulfonic acid, 3-(2-benzothiazolylthio)-, sodium salt
Sodium 3-(2-benzothiazolylthio)-1-propanesulfonate
3-(2-Benzothiazolylthio)-1-propanesulfonic acid sodium salt
Identifiers:
SMILES:
O=S(=O)(O)CCCSc1nc2ccccc2s1.[Na]
InChI:
InChI=1S/C10H11NO3S3.Na/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10;/h1-2,4-5H,3,6-7H2,(H,12,13,14);
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 | 312.39 g/mol | CAS Common Chemistry |
| 312.39300000000003 g/mol | RDKit | |
| 311.9798754920001 g/mol | RDKit | |
| Canonical SMILES | [Na].O=S(=O)(O)CCCSC1=NC=2C=CC=CC2S1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3S3.Na/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10;/h1-2,4-5H,3,6-7H2,(H,12,13,14); | CAS Common Chemistry |
| InChI Key | InChIKey=YXYDKEGYAUWLIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Propanesulfonic acid, 3-(2-benzothiazolylthio)-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.26 Ų | RDKit |
| LogP | 2.2855000000000008 | RDKit |
| Molar Refractivity | 77.13060000000004 | RDKit |
