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Molecule
Benzenesulfonic Acid, 2-Amino-, Phenyl Ester
CAS: 68227-69-0 · C12H11NO3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68227-69-0
- Molecular Formula
- C12H11NO3S
- Molecular Mass
- 249.29 g/mol
Identifiers
CAS Registry Number
68227-69-0
SMILES
Nc1ccccc1S(=O)(=O)Oc1ccccc1
InChI Key
DELFPZLNAZAZRE-UHFFFAOYSA-N
InChI
InChI=1S/C12H11NO3S/c13-11-8-4-5-9-12(11)17(14,15)16-10-6-2-1-3-7-10/h1-9H,13H2
Names and Synonyms
- Benzenesulfonic Acid, 2-Amino-, Phenyl Ester Systematic Name
- Benzenesulfonic acid, 2-amino-, phenyl ester Synonym
- Phenyl 2-aminobenzenesulfonate Synonym
- 2-Aminobenzenesulfonic acid phenyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.29 g/mol | CAS Common Chemistry |
| 249.291 g/mol | RDKit | |
| 249.284 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(OC=1C=CC=CC1)C=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C12H11NO3S/c13-11-8-4-5-9-12(11)17(14,15)16-10-6-2-1-3-7-10/h1-9H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DELFPZLNAZAZRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-71 °C | CAS Common Chemistry |
| Name | Benzenesulfonic acid, 2-amino-, phenyl ester | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.39 Ų | RDKit |
| LogP | 2.0365 | RDKit |
| Molar Refractivity | 65.11020000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 249.045964212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 249.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11NO3S.
