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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
Names and Synonyms:
3-Isoquinolinecarboxylic Acid, 1,2,3,4-Tetrahydro-, Phenylmethyl Ester, (3S)-, 4-Methylbenzenesulfonate (1:1)
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (3S)-, 4-methylbenzenesulfonate (1:1)
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (S)-, 4-methylbenzenesulfonate
3-Isoquinolinecarboxylic acid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (3S)-, 4-methylbenzenesulfonate
Identifiers:
SMILES:
Cc1ccc(S(=O)(=O)O)cc1.O=C(OCc1ccccc1)[C@@H]1Cc2ccccc2CN1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 439.53 g/mol | CAS Common Chemistry |
| 439.53300000000013 g/mol | RDKit | |
| 439.14534390000006 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 118.00530000000005 | RDKit |
