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2,6-Difluoro-3-[(Propylsulfonyl)Amino]Benzoic Acid
CAS: 1103234-56-5 | C10H11F2NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1103234-56-5
Molecular Formula:
C10H11F2NO4S
Molecular Mass:
279.26 g/mol
Names and Synonyms:
2,6-Difluoro-3-[(Propylsulfonyl)Amino]Benzoic Acid
Benzoic acid, 2,6-difluoro-3-[(propylsulfonyl)amino]-
2,6-Difluoro-3-(propylsulfonamido)benzoic acid
2,6-Difluoro-3-[(propylsulfonyl)amino]benzoic acid
2,6-Difluoro-3-[[(propan-1-yl)sulfonyl]amino]benzoic acid
Identifiers:
SMILES:
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F
InChI:
InChI=1S/C10H11F2NO4S/c1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15/h3-4,13H,2,5H2,1H3,(H,14,15)
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 | 279.26 g/mol | CAS Common Chemistry |
| 279.26399999999995 g/mol | RDKit | |
| 279.03768527200003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(F)=CC=C(NS(=O)(=O)CCC)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C10H11F2NO4S/c1-2-5-18(16,17)13-7-4-3-6(11)8(9(7)12)10(14)15/h3-4,13H,2,5H2,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=RTAWCKGXCGSFJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Difluoro-3-[(propylsulfonyl)amino]benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.47 Ų | RDKit |
| LogP | 1.8147000000000002 | RDKit |
| Molar Refractivity | 61.01780000000001 | RDKit |
