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4-(2-Aminoethyl)Benzenesulfonyl Fluoride Hydrochloride
CAS: 30827-99-7 | C8H11ClFNO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30827-99-7
Molecular Formula:
C8H11ClFNO2S
Molecular Mass:
239.70 g/mol
Names and Synonyms:
4-(2-Aminoethyl)Benzenesulfonyl Fluoride Hydrochloride
Benzenesulfonyl fluoride, 4-(2-aminoethyl)-, hydrochloride (1:1)
Benzenesulfonyl fluoride, 4-(2-aminoethyl)-, hydrochloride
Benzenesulfonyl fluoride, p-(2-aminoethyl)-, hydrochloride
Pefabloc
4-(2-Aminoethyl)benzenesulfonyl fluoride hydrochloride
Pefabloc SC
Pefabloc SC Plus
AEBSF
(2-Aminoethyl)benzenesulfonyl fluoride hydrochloride
Identifiers:
SMILES:
Cl.NCCc1ccc(S(=O)(=O)F)cc1
InChI:
InChI=1S/C8H10FNO2S.ClH/c9-13(11,12)8-3-1-7(2-4-8)5-6-10;/h1-4H,5-6,10H2;1H
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 | 239.70 g/mol | CAS Common Chemistry |
| 239.69899999999998 g/mol | RDKit | |
| 239.018305492 g/mol | RDKit | |
| Canonical SMILES | Cl.O=S(=O)(F)C1=CC=C(C=C1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C8H10FNO2S.ClH/c9-13(11,12)8-3-1-7(2-4-8)5-6-10;/h1-4H,5-6,10H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WRDABNWSWOHGMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(2-Aminoethyl)benzenesulfonyl fluoride hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.160000000000004 Ų | RDKit |
| LogP | 1.2678000000000003 | RDKit |
| Molar Refractivity | 54.74220000000002 | RDKit |
