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Molecule
2-(Phenylsulfonyl)Aniline
CAS: 4273-98-7 · C12H11NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4273-98-7
- Molecular Formula
- C12H11NO2S
- Molecular Mass
- 233.29 g/mol
Identifiers
CAS Registry Number
4273-98-7
SMILES
Nc1ccccc1S(=O)(=O)c1ccccc1
InChI Key
JBCUKQQIWSWEOK-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO2S/c13-11-8-4-5-9-12(11)16(14,15)10-6-2-1-3-7-10/h1-9H,13H2
Names and Synonyms
- 2-(Phenylsulfonyl)Aniline Synonym
- C.I. Azoic Diazo Component 18 Synonym
- Benzenamine, 2-(phenylsulfonyl)- Synonym
- Aniline, o-(phenylsulfonyl)- Synonym
- 2-(Phenylsulfonyl)benzenamine Synonym
- C.I. 37060 Synonym
- Diazo Fast Orange LG Synonym
- Fast Orange LG Salt Synonym
- Fast Orange Salt LG Synonym
- 2-Aminodiphenyl sulfone Synonym
- o-Aminophenyl phenyl sulfone Synonym
- 2-Aminophenyl phenyl sulfone Synonym
- 2-(Phenylsulfonyl)aniline Synonym
- Fast Red R Base Synonym
- Fast Red RC Base Synonym
- Fast Red RC Salt Synonym
- 2-(Benzenesulfonyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.29 g/mol | CAS Common Chemistry |
| 233.292 g/mol | RDKit | |
| 233.285 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)C=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO2S/c13-11-8-4-5-9-12(11)16(14,15)10-6-2-1-3-7-10/h1-9H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JBCUKQQIWSWEOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-120 °C | CAS Common Chemistry |
| Name | 2-(Phenylsulfonyl)aniline | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| 60.16 Ų | RDKit | |
| LogP | 2.1016 | RDKit |
| 1.96 | chempirical lib | |
| Molar Refractivity | 62.748200000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.051049592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 233.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11NO2S.
