Back to Search
Molecule
3-Amino-4-Methoxybenzenesulfonyl Fluoride
CAS: 498-74-8 · C7H8FNO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 498-74-8
- Molecular Formula
- C7H8FNO3S
- Molecular Mass
- 205.21 g/mol
Identifiers
CAS Registry Number
498-74-8
SMILES
COc1ccc(S(=O)(=O)F)cc1N
InChI Key
SESLQGPHIQXYGF-UHFFFAOYSA-N
InChI
InChI=1S/C7H8FNO3S/c1-12-7-3-2-5(4-6(7)9)13(8,10)11/h2-4H,9H2,1H3
Names and Synonyms
- 3-Amino-4-Methoxybenzenesulfonyl Fluoride Systematic Name
- Benzenesulfonyl fluoride, 3-amino-4-methoxy- Synonym
- Metanilyl fluoride, 4-methoxy- Synonym
- 3-Amino-4-methoxybenzenesulfonyl fluoride Synonym
- 5-Fluorosulfonyl-2-methoxyaniline Synonym
- 4-Methoxymetanilyl fluoride Synonym
- NSC 95416 Synonym
- 3-Amino-4-methoxybenzene-1-sulfonyl fluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.21 g/mol | CAS Common Chemistry |
| 205.20999999999998 g/mol | RDKit | |
| 205.203 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(F)C1=CC=C(OC)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8FNO3S/c1-12-7-3-2-5(4-6(7)9)13(8,10)11/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SESLQGPHIQXYGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62 °C | CAS Common Chemistry |
| Name | 3-Amino-4-methoxybenzenesulfonyl fluoride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.39 Ų | RDKit |
| LogP | 0.9356 | RDKit |
| Molar Refractivity | 45.70020000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 205.020892336 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 = 205.21 g/mol. Edit any field — others recompute live.
