Back to Search
Molecule
Butyl Benzenesulfonate
CAS: 80-44-4 · C10H14O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 80-44-4
- Molecular Formula
- C10H14O3S
- Molecular Mass
- 214.29 g/mol
Identifiers
CAS Registry Number
80-44-4
SMILES
CCCCOS(=O)(=O)c1ccccc1
InChI Key
NIKBCKTWWPVAIC-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
Names and Synonyms
- Butyl Benzenesulfonate Common Name
- Benzenesulfonic acid, butyl ester Synonym
- Butyl benzenesulfonate Synonym
- NSC 3215 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.29 g/mol | CAS Common Chemistry |
| 214.286 g/mol | RDKit | |
| 214.279 g/mol | chempirical lib | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.148 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(OCCCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NIKBCKTWWPVAIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyl benzenesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.192 | RDKit |
| Molar Refractivity | 54.48780000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 214.066365308 g/mol | RDKit |
| Boiling Point | 147-149 °C @ 4 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 = 214.29 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O3S.
