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N-Butylbenzenesulfonamide
CAS: 3622-84-2 | C10H15NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3622-84-2
Molecular Formula:
C10H15NO2S
Molecular Mass:
213.30 g/mol
Names and Synonyms:
N-Butylbenzenesulfonamide
Benzenesulfonamide, N-butyl-
N-Butylbenzenesulfonamide
Plastomoll BMB
BM 4
Uniplex 214
Plasthall BSA
Cetamoll BMB
Dellatol BBS
BM 4 (sulfonamide)
N-(n-Butyl)benzenesulfonamide
BBSA
NSC 3536
AK 551
Topcizer 7
Benzenesulfonic acid butylamide
Butylbenzenesulfonamide
Proviplast 024
Identifiers:
SMILES:
CCCCNS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
Key Properties
Melting Point
83 °C @ Solvent: Ethanol, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.30 g/mol | CAS Common Chemistry |
| 213.302 g/mol | RDKit | |
| 213.08234972 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NCCCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPRJXAGUEGOFGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | N-Butylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 1.7650000000000003 | RDKit |
| Molar Refractivity | 56.538500000000035 | RDKit |
