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Molecule
N-(Phenylsulfonyl)Benzenesulfonamide
CAS: 2618-96-4 · C12H11NO4S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2618-96-4
- Molecular Formula
- C12H11NO4S2
- Molecular Mass
- 297.36 g/mol
Identifiers
CAS Registry Number
2618-96-4
SMILES
O=S(=O)(NS(=O)(=O)c1ccccc1)c1ccccc1
InChI Key
OVQABVAKPIYHIG-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO4S2/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12/h1-10,13H
Names and Synonyms
- N-(Phenylsulfonyl)Benzenesulfonamide Synonym
- Benzenesulfonamide, N-(phenylsulfonyl)- Synonym
- Dibenzenesulfonamide Synonym
- N-(Phenylsulfonyl)benzenesulfonamide Synonym
- Dibenzolsulfimide Synonym
- Dibenzolsulfimid Synonym
- Dibenzenesulfimide Synonym
- Dibenzenesulfonic acid imide Synonym
- Bis(phenylsulfonyl)amine Synonym
- Dibenzenesulfonimide Synonym
- Di(benzenesulfonyl)amine Synonym
- Bis(phenylsulfonyl)imine Synonym
- Bis(benzenesulfonyl)imide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.36 g/mol | CAS Common Chemistry |
| 297.357 g/mol | RDKit | |
| 297.343 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NS(=O)(=O)C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO4S2/c14-18(15,11-7-3-1-4-8-11)13-19(16,17)12-9-5-2-6-10-12/h1-10,13H | CAS Common Chemistry |
| InChI Key | InChIKey=OVQABVAKPIYHIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C | CAS Common Chemistry |
| Name | N-(Phenylsulfonyl)benzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.31 Ų | RDKit |
| LogP | 1.3537999999999997 | RDKit |
| 1.3538 | RDKit | |
| Molar Refractivity | 70.39130000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 297.01294983200006 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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20
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| 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 = 297.36 g/mol. Edit any field — others recompute live.
