Back to Search
Molecule
Ethanol, 2-[(4-Aminophenyl)Sulfonyl]-, 1-(Hydrogen Sulfate)
CAS: 2494-89-5 · C8H11NO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2494-89-5
- Molecular Formula
- C8H11NO6S2
- Molecular Mass
- 281.31 g/mol
Identifiers
CAS Registry Number
2494-89-5
SMILES
Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChI Key
IALORYHODRVWKZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO6S2/c9-7-1-3-8(4-2-7)16(10,11)6-5-15-17(12,13)14/h1-4H,5-6,9H2,(H,12,13,14)
Names and Synonyms
- Ethanol, 2-[(4-Aminophenyl)Sulfonyl]-, 1-(Hydrogen Sulfate) Synonym
- Ethanol, 2-[(4-aminophenyl)sulfonyl]-, 1-(hydrogen sulfate) Synonym
- Ethanol, 2-sulfanilyl-, hydrogen sulfate (ester) Synonym
- Ethanol, 2-[(4-aminophenyl)sulfonyl]-, hydrogen sulfate (ester) Synonym
- Ethanol, 2-sulfanilyl-, hydrogen sulfate Synonym
- 2-[(p-Aminophenyl)sulfonyl]ethyl hydrogen sulfate Synonym
- 4-[(β-Sulfooxyethyl)sulfonyl]aniline Synonym
- 4-Aminophenyl β-sulfatoethyl sulfone Synonym
- 4-(β-Sulfatoethylsulfonyl)aniline Synonym
- 4-(2-Sulfatoethylsulfonyl)aniline Synonym
- p-(2-Sulfatoethylsulfonyl)aniline Synonym
- 4-Amino-1-β-sulfatoethylsulfonylbenzene Synonym
- 4-Aminophenyl 2-sulfatoethyl sulfone Synonym
- p-(β-Sulfatoethylsulfonyl)aniline Synonym
- 2-[(4-Aminophenyl)sulfonyl]ethyl hydrogen sulfate Synonym
- p-Aminophenyl β-sulfatoethyl sulfone Synonym
- p-Aminophenyl 2-sulfatoethyl sulfone Synonym
- 2-(4-Aminophenylsulfonyl)ethyl bisulfate Synonym
- Para Base Sulfate Synonym
- 1-Aminobenzene-4-β-sulfatoethylsulfone Synonym
- 2-(4-Aminobenzenesulfonyl)ethyl sulfate Synonym
- 4-Aminophenyl β-hydroxyethyl sulfone sulfate ester Synonym
- 1-Aminobenzene-4-(2-sulfatoethyl)sulfone Synonym
- [2-[(4-Aminobenzene)sulfonyl]ethoxy]sulfonic acid Synonym
- 4-(Ethylsulfuratesulfonyl) aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.31 g/mol | CAS Common Chemistry |
| 281.311 g/mol | RDKit | |
| 281.297 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)OCCS(=O)(=O)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO6S2/c9-7-1-3-8(4-2-7)16(10,11)6-5-15-17(12,13)14/h1-4H,5-6,9H2,(H,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=IALORYHODRVWKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanol, 2-[(4-aminophenyl)sulfonyl]-, 1-(hydrogen sulfate) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.76 Ų | RDKit |
| LogP | -0.1380999999999995 | RDKit |
| -0.1381 | RDKit | |
| Molar Refractivity | 60.407800000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 281.002779072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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
Convert
Quick conversion
MW = 281.31 g/mol. Edit any field — others recompute live.
