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Molecule
Bicyclo[2.2.1]Heptane-7-Methanesulfonic Acid, 2-Bromo-4,7-Dimethyl-3-Oxo-, Ammonium Salt (1:1), (1R,2R,4S,7S)-
CAS: 55870-50-3 · C10H18BrNO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55870-50-3
- Molecular Formula
- C10H18BrNO4S
- Molecular Mass
- 328.23 g/mol
Identifiers
CAS Registry Number
55870-50-3
SMILES
CC1(CS(=O)(=O)O)[C@H]2CC[C@]1(C)C(=O)[C@@H]2Br.N
InChI Key
GFBVBBRNPGPROZ-FFKCEENZSA-N
InChI
InChI=1S/C10H15BrO4S.H3N/c1-9-4-3-6(7(11)8(9)12)10(9,2)5-16(13,14)15;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H3/t6-,7+,9+,10?;/m0./s1
Names and Synonyms
- Bicyclo[2.2.1]Heptane-7-Methanesulfonic Acid, 2-Bromo-4,7-Dimethyl-3-Oxo-, Ammonium Salt (1:1), (1R,2R,4S,7S)- Synonym
- Bicyclo[2.2.1]heptane-7-methanesulfonic acid, 2-bromo-4,7-dimethyl-3-oxo-, ammonium salt (1:1), (1R,2R,4S,7S)- Synonym
- Bicyclo[2.2.1]heptane-7-methanesulfonic acid, 3-bromo-1,7-dimethyl-2-oxo-, ammonium salt, [1S-(endo,anti)]- Synonym
- Bicyclo[2.2.1]heptane-7-methanesulfonic acid, 3-bromo-1,7-dimethyl-2-oxo-, ammonium salt, (1S,3R,4R,7S)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.23 g/mol | CAS Common Chemistry |
| 328.22799999999995 g/mol | RDKit | |
| 328.228 g/mol | RDKit | |
| 328.221 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(Br)C2CCC1(C)C2(C)CS(=O)(=O)O.N | CAS Common Chemistry |
| InChI | InChI=1S/C10H15BrO4S.H3N/c1-9-4-3-6(7(11)8(9)12)10(9,2)5-16(13,14)15;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H3/t6-,7+,9+,10?;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GFBVBBRNPGPROZ-FFKCEENZSA-N | CAS Common Chemistry |
| Name | Bicyclo[2.2.1]heptane-7-methanesulfonic acid, 2-bromo-4,7-dimethyl-3-oxo-, ammonium salt (1:1), (1R,2R,4S,7S)- | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 106.44 Ų | RDKit |
| 115.44 Ų | chempirical lib | |
| LogP | 1.805 | RDKit |
| Molar Refractivity | 68.09770000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 327.01399115600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
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MW = 328.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18BrNO4S.
