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Molecule
4-(2-Aminoethyl)Benzenesulfonyl Fluoride Hydrochloride
CAS: 30827-99-7 · C8H11ClFNO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30827-99-7
- Molecular Formula
- C8H11ClFNO2S
- Molecular Mass
- 239.70 g/mol
Identifiers
CAS Registry Number
30827-99-7
SMILES
Cl.NCCc1ccc(S(=O)(=O)F)cc1
InChI Key
WRDABNWSWOHGMS-UHFFFAOYSA-N
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
Names and Synonyms
- 4-(2-Aminoethyl)Benzenesulfonyl Fluoride Hydrochloride Synonym
- Benzenesulfonyl fluoride, 4-(2-aminoethyl)-, hydrochloride (1:1) Synonym
- Benzenesulfonyl fluoride, 4-(2-aminoethyl)-, hydrochloride Synonym
- Benzenesulfonyl fluoride, p-(2-aminoethyl)-, hydrochloride Synonym
- Pefabloc Synonym
- 4-(2-Aminoethyl)benzenesulfonyl fluoride hydrochloride Synonym
- Pefabloc SC Synonym
- Pefabloc SC Plus Synonym
- AEBSF Synonym
- (2-Aminoethyl)benzenesulfonyl fluoride hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.70 g/mol | CAS Common Chemistry |
| 239.69899999999998 g/mol | RDKit | |
| 239.699 g/mol | RDKit | |
| 239.689 g/mol | chempirical lib | |
| 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 |
| 60.16 Ų | RDKit | |
| LogP | 1.2678000000000003 | RDKit |
| 1.2678 | RDKit | |
| Molar Refractivity | 54.74220000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 239.018305492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
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MW = 239.70 g/mol. Edit any field — others recompute live.
