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5-Isoquinolinesulfonic Acid
CAS: 27655-40-9 | C9H7NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27655-40-9
Molecular Formula:
C9H7NO3S
Molecular Mass:
209.23 g/mol
Names and Synonyms:
5-Isoquinolinesulfonic Acid
5-Isoquinolinesulfonic acid
NSC 49176
Identifiers:
SMILES:
O=S(=O)(O)c1cccc2cnccc12
InChI:
InChI=1S/C9H7NO3S/c11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H,(H,11,12,13)
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 | 209.23 g/mol | CAS Common Chemistry |
| 209.226 g/mol | RDKit | |
| 209.014664084 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC=CC=2C=NC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO3S/c11-14(12,13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YFMJTLUPSMCTOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Isoquinolinesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.26 Ų | RDKit |
| LogP | 1.4815 | RDKit |
| Molar Refractivity | 51.557600000000015 | RDKit |
