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Molecule
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
Identifiers
CAS Registry Number
49625-94-7
SMILES
O=S(=O)(O)CCCSc1nc2ccccc2s1.[Na]
InChI Key
YXYDKEGYAUWLIT-UHFFFAOYSA-N
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);
Names and Synonyms
- 1-Propanesulfonic Acid, 3-(2-Benzothiazolylthio)-, Sodium Salt (1:1) Systematic Name
- Sodium 3-(benzothiazolyl-2-thio)propylsulfonate Synonym
- 1-Propanesulfonic acid, 3-(2-benzothiazolylthio)-, sodium salt (1:1) Synonym
- 1-Propanesulfonic acid, 3-(2-benzothiazolylthio)-, sodium salt Synonym
- Sodium 3-(2-benzothiazolylthio)-1-propanesulfonate Synonym
- 3-(2-Benzothiazolylthio)-1-propanesulfonic acid sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.39 g/mol | CAS Common Chemistry |
| 312.39300000000003 g/mol | RDKit | |
| 312.393 g/mol | RDKit | |
| 315.273 g/mol | chempirical lib | |
| 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 |
| 2.2855 | RDKit | |
| 2.41 | chempirical lib | |
| Molar Refractivity | 77.13060000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 311.9798754920001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 312.39 g/mol. Edit any field — others recompute live.
