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Molecule
3-Bromo-7,7-Dimethyl-2-Oxobicyclo[2.2.1]Heptane-1-Methanesulfonic Acid
CAS: 24262-38-2 · C10H15BrO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24262-38-2
- Molecular Formula
- C10H15BrO4S
- Molecular Mass
- 311.20 g/mol
Identifiers
CAS Registry Number
24262-38-2
SMILES
CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2Br
InChI Key
XUJHKPSBHDQIOD-UHFFFAOYSA-N
InChI
InChI=1S/C10H15BrO4S/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11/h6-7H,3-5H2,1-2H3,(H,13,14,15)
Names and Synonyms
- 3-Bromo-7,7-Dimethyl-2-Oxobicyclo[2.2.1]Heptane-1-Methanesulfonic Acid Synonym
- Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 3-bromo-7,7-dimethyl-2-oxo- Synonym
- 10-Bornanesulfonic acid, 3-bromo-2-oxo- Synonym
- 10-Camphorsulfonic acid, 3-bromo- Synonym
- 3-Bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonic acid Synonym
- 3-Bromo-10-camphorsulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.20 g/mol | CAS Common Chemistry |
| 311.197 g/mol | RDKit | |
| 311.19 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(Br)C2CCC1(CS(=O)(=O)O)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15BrO4S/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11/h6-7H,3-5H2,1-2H3,(H,13,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=XUJHKPSBHDQIOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-183 °C | CAS Common Chemistry |
| Name | 3-Bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-methanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.44 Ų | RDKit |
| LogP | 1.6429999999999998 | RDKit |
| 1.643 | RDKit | |
| Molar Refractivity | 63.07560000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 309.98744206000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 311.20 g/mol. Edit any field — others recompute live.
