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Ethanol, 2-[(4-Aminophenyl)Sulfonyl]-, 1-(Hydrogen Sulfate)
CAS: 2494-89-5 | C8H11NO6S2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2494-89-5
Molecular Formula:
C8H11NO6S2
Molecular Mass:
281.31 g/mol
Names and Synonyms:
Ethanol, 2-[(4-Aminophenyl)Sulfonyl]-, 1-(Hydrogen Sulfate)
Ethanol, 2-[(4-aminophenyl)sulfonyl]-, 1-(hydrogen sulfate)
Ethanol, 2-sulfanilyl-, hydrogen sulfate (ester)
Ethanol, 2-[(4-aminophenyl)sulfonyl]-, hydrogen sulfate (ester)
Ethanol, 2-sulfanilyl-, hydrogen sulfate
2-[(p-Aminophenyl)sulfonyl]ethyl hydrogen sulfate
4-[(β-Sulfooxyethyl)sulfonyl]aniline
4-Aminophenyl β-sulfatoethyl sulfone
4-(β-Sulfatoethylsulfonyl)aniline
4-(2-Sulfatoethylsulfonyl)aniline
p-(2-Sulfatoethylsulfonyl)aniline
4-Amino-1-β-sulfatoethylsulfonylbenzene
4-Aminophenyl 2-sulfatoethyl sulfone
p-(β-Sulfatoethylsulfonyl)aniline
2-[(4-Aminophenyl)sulfonyl]ethyl hydrogen sulfate
p-Aminophenyl β-sulfatoethyl sulfone
p-Aminophenyl 2-sulfatoethyl sulfone
2-(4-Aminophenylsulfonyl)ethyl bisulfate
Para Base Sulfate
1-Aminobenzene-4-β-sulfatoethylsulfone
2-(4-Aminobenzenesulfonyl)ethyl sulfate
4-Aminophenyl β-hydroxyethyl sulfone sulfate ester
1-Aminobenzene-4-(2-sulfatoethyl)sulfone
[2-[(4-Aminobenzene)sulfonyl]ethoxy]sulfonic acid
4-(Ethylsulfuratesulfonyl) aniline
Identifiers:
SMILES:
Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 281.31 g/mol | CAS Common Chemistry |
| 281.311 g/mol | RDKit | |
| 281.002779072 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 60.407800000000016 | RDKit |
