Back to Search
Molecule
(2-Propen-1-Ylsulfonyl)Benzene
CAS: 16212-05-8 · C9H10O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16212-05-8
- Molecular Formula
- C9H10O2S
- Molecular Mass
- 182.24 g/mol
Identifiers
CAS Registry Number
16212-05-8
SMILES
C=CCS(=O)(=O)c1ccccc1
InChI Key
KYPIULIVYSQNNT-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2S/c1-2-8-12(10,11)9-6-4-3-5-7-9/h2-7H,1,8H2
Names and Synonyms
- (2-Propen-1-Ylsulfonyl)Benzene Synonym
- Benzene, (2-propen-1-ylsulfonyl)- Synonym
- Sulfone, allyl phenyl Synonym
- Benzene, (2-propenylsulfonyl)- Synonym
- (2-Propen-1-ylsulfonyl)benzene Synonym
- Phenyl allyl sulfone Synonym
- Allyl phenyl sulfone Synonym
- (2-Propenylsulfonyl)benzene Synonym
- NSC 221230 Synonym
- Phenyl 2-propenyl sulfone Synonym
- (Allylsulfonyl)benzene Synonym
- (Prop-2-ene-1-sulfonyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.24 g/mol | CAS Common Chemistry |
| 182.244 g/mol | RDKit | |
| 182.237 g/mol | chempirical lib | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1844 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10O2S/c1-2-8-12(10,11)9-6-4-3-5-7-9/h2-7H,1,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KYPIULIVYSQNNT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (2-Propen-1-ylsulfonyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.6463 | RDKit |
| Molar Refractivity | 48.69180000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 182.04015056 g/mol | RDKit |
| Boiling Point | 110-113 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
External Resources
Convert
Quick conversion
MW = 182.24 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10O2S.
