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Molecule
Sulfabenzamide
CAS: 127-71-9 · C13H12N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 127-71-9
- Molecular Formula
- C13H12N2O3S
- Molecular Mass
- 276.32 g/mol
Identifiers
CAS Registry Number
127-71-9
SMILES
Nc1ccc(S(=O)(=O)N=C(O)c2ccccc2)cc1
InChI Key
PBCZLFBEBARBBI-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)
Names and Synonyms
- Sulfabenzamide Synonym
- Benzamide, N-[(4-aminophenyl)sulfonyl]- Synonym
- Benzamide, N-sulfanilyl- Synonym
- N-[(4-Aminophenyl)sulfonyl]benzamide Synonym
- N-(p-Aminobenzenesulfonyl)benzamide Synonym
- N1-Benzoylsulfanilamide Synonym
- Sulfabenzamide Synonym
- Sulfabenzide Synonym
- N-Sulfamylbenzamide Synonym
- N-Sulfanilylbenzamide Synonym
- Sulfabenzoylamide Synonym
- Sulfabenzamid Synonym
- Sulfabenzid Synonym
- NSC 74587G Synonym
- NSC 74587 Synonym
- N-(Benzoyl)-4-aminobenzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.32 g/mol | CAS Common Chemistry |
| 276.317 g/mol | RDKit | |
| 276.31 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NS(=O)(=O)C1=CC=C(N)C=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=PBCZLFBEBARBBI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181.5 °C | CAS Common Chemistry |
| Name | Sulfabenzamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.75000000000001 Ų | RDKit |
| 92.75 Ų | RDKit | |
| LogP | 1.9623000000000002 | RDKit |
| 1.9623 | RDKit | |
| Molar Refractivity | 73.64800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 276.056863244 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.
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MW = 276.32 g/mol. Edit any field — others recompute live.
