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Molecule
Benzoic Acid, 3-[[(2,6-Difluorophenyl)Sulfonyl]Amino]-2-Fluoro-, Methyl Ester
CAS: 1195768-19-4 · C14H10F3NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1195768-19-4
- Molecular Formula
- C14H10F3NO4S
- Molecular Mass
- 345.30 g/mol
Identifiers
CAS Registry Number
1195768-19-4
SMILES
COC(=O)c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1F
InChI Key
COSCWKICERLCEK-UHFFFAOYSA-N
InChI
InChI=1S/C14H10F3NO4S/c1-22-14(19)8-4-2-7-11(12(8)17)18-23(20,21)13-9(15)5-3-6-10(13)16/h2-7,18H,1H3
Names and Synonyms
- Benzoic Acid, 3-[[(2,6-Difluorophenyl)Sulfonyl]Amino]-2-Fluoro-, Methyl Ester Systematic Name
- Benzoic acid, 3-[[(2,6-difluorophenyl)sulfonyl]amino]-2-fluoro-, methyl ester Synonym
- Methyl 3-[[(2,6-difluorophenyl)sulfonyl]amino]-2-fluorobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.30 g/mol | CAS Common Chemistry |
| 345.298 g/mol | RDKit | |
| 345.291 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1C=CC=C(NS(=O)(=O)C=2C(F)=CC=CC2F)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C14H10F3NO4S/c1-22-14(19)8-4-2-7-11(12(8)17)18-23(20,21)13-9(15)5-3-6-10(13)16/h2-7,18H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=COSCWKICERLCEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3-[[(2,6-difluorophenyl)sulfonyl]amino]-2-fluoro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.47 Ų | RDKit |
| LogP | 2.6913 | RDKit |
| 2.72 | chempirical lib | |
| Molar Refractivity | 74.90600000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 345.02826346 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 345.30 g/mol. Edit any field — others recompute live.
