Back to Search
Molecule
3-Isoquinolinecarboxylic Acid, 1,2,3,4-Tetrahydro-, Phenylmethyl Ester, (3S)-, 4-Methylbenzenesulfonate (1:1)
CAS: 77497-97-3 · C24H25NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77497-97-3
- Molecular Formula
- C24H25NO5S
- Molecular Mass
- 439.53 g/mol
Identifiers
CAS Registry Number
77497-97-3
SMILES
Cc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)[C@@H]1Cc2ccccc2CN1
InChI Key
PSMBIFNNFMRIMV-NTISSMGPSA-N
InChI
InChI=1S/C17H17NO2.C7H8O3S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16,18H,10-12H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1
Names and Synonyms
- 3-Isoquinolinecarboxylic Acid, 1,2,3,4-Tetrahydro-, Phenylmethyl Ester, (3S)-, 4-Methylbenzenesulfonate (1:1) Synonym
- 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (3S)-, 4-methylbenzenesulfonate (1:1) Synonym
- 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (S)-, 4-methylbenzenesulfonate Synonym
- 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (3S)-, 4-methylbenzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 439.53 g/mol | CAS Common Chemistry |
| 439.53300000000013 g/mol | RDKit | |
| 439.533 g/mol | RDKit | |
| 439.526 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C2NCC=3C=CC=CC3C2.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H17NO2.C7H8O3S/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,16,18H,10-12H2;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PSMBIFNNFMRIMV-NTISSMGPSA-N | CAS Common Chemistry |
| Name | 3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (3S)-, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 92.7 Ų | RDKit |
| LogP | 3.686020000000002 | RDKit |
| 3.686 | RDKit | |
| Molar Refractivity | 118.00530000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2083 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 439.14534390000006 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 = 439.53 g/mol. Edit any field — others recompute live.
