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Molecule
N-Butylbenzenesulfonamide
CAS: 3622-84-2 · C10H15NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3622-84-2
- Molecular Formula
- C10H15NO2S
- Molecular Mass
- 213.30 g/mol
Identifiers
CAS Registry Number
3622-84-2
SMILES
CCCCNS(=O)(=O)c1ccccc1
InChI Key
IPRJXAGUEGOFGG-UHFFFAOYSA-N
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
Names and Synonyms
- N-Butylbenzenesulfonamide Common Name
- Benzenesulfonamide, N-butyl- Synonym
- N-Butylbenzenesulfonamide Synonym
- Plastomoll BMB Synonym
- BM 4 Synonym
- Uniplex 214 Synonym
- Plasthall BSA Synonym
- Cetamoll BMB Synonym
- Dellatol BBS Synonym
- BM 4 (sulfonamide) Synonym
- N-(n-Butyl)benzenesulfonamide Synonym
- BBSA Synonym
- NSC 3536 Synonym
- AK 551 Synonym
- Topcizer 7 Synonym
- Benzenesulfonic acid butylamide Synonym
- Butylbenzenesulfonamide Synonym
- Proviplast 024 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.30 g/mol | CAS Common Chemistry |
| 213.302 g/mol | RDKit | |
| 213.295 g/mol | chempirical lib | |
| 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 |
| 1.765 | RDKit | |
| Molar Refractivity | 56.538500000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 213.08234972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 213.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO2S.
