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Molecule
Tosmic
CAS: 36635-61-7 · C9H9NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36635-61-7
- Molecular Formula
- C9H9NO2S
- Molecular Mass
- 195.24 g/mol
Identifiers
CAS Registry Number
36635-61-7
SMILES
[C-]#[N+]CS(=O)(=O)c1ccc(C)cc1
InChI Key
CFOAUYCPAUGDFF-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2S/c1-8-3-5-9(6-4-8)13(11,12)7-10-2/h3-6H,7H2,1H3
Names and Synonyms
- Tosmic Common Name
- Benzene, 1-[(isocyanomethyl)sulfonyl]-4-methyl- Synonym
- 1-[(Isocyanomethyl)sulfonyl]-4-methylbenzene Synonym
- Tosylmethyl isocyanide Synonym
- 4-Tolylsulfonylmethyl isocyanide Synonym
- (p-Tolylsulfonyl)methyl isocyanide Synonym
- p-Toluenesulfonylmethyl isocyanide Synonym
- p-Tosylmethyl isocyanide Synonym
- Isocyanomethyl p-tolyl sulfone Synonym
- 4-Toluenesulfonylmethyl isocyanide Synonym
- TOSMIC Synonym
- p-Toluenesulfonylmethylisonitrile Synonym
- p-Tosylmethyl isonitrile Synonym
- (4-Methylphenylsulfonyl)methyl isocyanide Synonym
- NSC 631633 Synonym
- 1-(Isocyanomethanesulfonyl)-4-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.24 g/mol | CAS Common Chemistry |
| 195.243 g/mol | RDKit | |
| 195.236 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/TosMIC | CAS Common Chemistry |
| Canonical SMILES | [C-]#[N+]CS(=O)(=O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2S/c1-8-3-5-9(6-4-8)13(11,12)7-10-2/h3-6H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CFOAUYCPAUGDFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tosylmethyl isocyanide | CAS Common Chemistry |
| TosMIC | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.5 Ų | RDKit |
| LogP | 1.64551 | RDKit |
| 1.6455 | RDKit | |
| 1.56 | chempirical lib | |
| Molar Refractivity | 49.833800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 195.035399528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 195.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO2S.
