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Molecule
4H-4A,7-Methanooxazirino[3,2-I][2,1]Benzisothiazole, Tetrahydro-9,9-Dimethyl-, 3,3-Dioxide, (4Ar,7S,8Ar)-
CAS: 104372-31-8 · C10H15NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104372-31-8
- Molecular Formula
- C10H15NO3S
- Molecular Mass
- 229.30 g/mol
Identifiers
CAS Registry Number
104372-31-8
SMILES
CC1(C)[C@H]2CC[C@@]13CS(=O)(=O)N1OC13C2
InChI Key
GBBJBUGPGFNISJ-SKVWKECBSA-N
InChI
InChI=1S/C10H15NO3S/c1-8(2)7-3-4-9(8)6-15(12,13)11-10(9,5-7)14-11/h7H,3-6H2,1-2H3/t7-,9+,10?,11?/m0/s1
Names and Synonyms
- 4H-4A,7-Methanooxazirino[3,2-I][2,1]Benzisothiazole, Tetrahydro-9,9-Dimethyl-, 3,3-Dioxide, (4Ar,7S,8Ar)- Systematic Name
- 4H-4a,7-Methanooxazirino[3,2-i][2,1]benzisothiazole, tetrahydro-9,9-dimethyl-, 3,3-dioxide, (4aR,7S,8aR)- Synonym
- 4H-4a,7-Methanooxazirino[3,2-i][2,1]benzisothiazole, tetrahydro-9,9-dimethyl-, 3,3-dioxide, [4aR-(4aα,7α,8aR*)]- Synonym
- (-)-(Camphorsulfonyl)oxaziridine Synonym
- (-)-(Camphorylsulfonyl)oxaziridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.30 g/mol | CAS Common Chemistry |
| 229.301 g/mol | RDKit | |
| 229.294 g/mol | chempirical lib | |
| Canonical SMILES | O=S1(=O)N2OC23CC4CCC3(C1)C4(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO3S/c1-8(2)7-3-4-9(8)6-15(12,13)11-10(9,5-7)14-11/h7H,3-6H2,1-2H3/t7-,9+,10?,11?/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GBBJBUGPGFNISJ-SKVWKECBSA-N | CAS Common Chemistry |
| Melting Point | 163-165 °C | CAS Common Chemistry |
| Name | 4H-4a,7-Methanooxazirino[3,2-i][2,1]benzisothiazole, tetrahydro-9,9-dimethyl-, 3,3-dioxide, (4aR,7S,8aR)- | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.68 Ų | RDKit |
| LogP | 1.0996000000000001 | RDKit |
| 1.0996 | RDKit | |
| Molar Refractivity | 52.996800000000036 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 229.07726434 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 = 229.30 g/mol. Edit any field — others recompute live.
