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Molecule
Topiramate
CAS: 97240-79-4 · C12H21NO8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97240-79-4
- Molecular Formula
- C12H21NO8S
- Molecular Mass
- 339.37 g/mol
Identifiers
CAS Registry Number
97240-79-4
SMILES
CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChI Key
KJADKKWYZYXHBB-XBWDGYHZSA-N
InChI
InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
Names and Synonyms
- Topiramate Common Name
- β-D-Fructopyranose, 2,3:4,5-bis-O-(1-methylethylidene)-, 1-sulfamate Synonym
- β-D-Fructopyranose, 2,3:4,5-bis-O-(1-methylethylidene)-, sulfamate Synonym
- 5H-Bis[1,3]dioxolo[4,5-b:4′,5′-d]pyran, β-D-fructopyranose deriv. Synonym
- Topiramate Synonym
- McN 4853 Synonym
- RWJ 17021 Synonym
- 2,3:4,5-Bis-O-(1-methylethylidene) β-D-fructopyranose sulfamate Synonym
- Topomax Synonym
- Topamax Synonym
- Epitomax Synonym
- Topimax Synonym
- Topamac Synonym
- TPM Synonym
- Epitoma Synonym
- Topina Synonym
- Sincronil Synonym
- Qudexy XR Synonym
- Trokendi XR Synonym
- Topiragen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.37 g/mol | CAS Common Chemistry |
| 339.3660000000001 g/mol | RDKit | |
| 339.366 g/mol | RDKit | |
| 339.359 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OCC12OCC3OC(OC3C2OC(O1)(C)C)(C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KJADKKWYZYXHBB-XBWDGYHZSA-N | CAS Common Chemistry |
| Melting Point | 125-126 °C | CAS Common Chemistry |
| Name | Topiramate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.54 Ų | RDKit |
| LogP | -0.3953999999999982 | RDKit |
| -0.3954 | RDKit | |
| Molar Refractivity | 71.60420000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 339.098787632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 339.37 g/mol. Edit any field — others recompute live.
