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Molecule
Mafenide Acetate
CAS: 13009-99-9 · C9H14N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 13009-99-9
- Molecular Formula
- C9H14N2O4S
- Molecular Mass
- 246.29 g/mol
Identifiers
CAS Registry Number
13009-99-9
SMILES
CC(=O)O.NCc1ccc(S(N)(=O)=O)cc1
InChI Key
UILOTUUZKGTYFQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2O2S.C2H4O2/c8-5-6-1-3-7(4-2-6)12(9,10)11;1-2(3)4/h1-4H,5,8H2,(H2,9,10,11);1H3,(H,3,4)
Names and Synonyms
- Mafenide Acetate Synonym
- Benzenesulfonamide, 4-(aminomethyl)-, acetate (1:1) Synonym
- p-Toluenesulfonamide, α-amino-, monoacetate Synonym
- Benzenesulfonamide, 4-(aminomethyl)-, monoacetate Synonym
- Mafenide acetate Synonym
- Sulfamylon acetate Synonym
- α-Amino-p-toluenesulfonamide acetate Synonym
- Maphenide acetate Synonym
- Mafatate Synonym
- Mefamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.29 g/mol | CAS Common Chemistry |
| 246.288 g/mol | RDKit | |
| 246.281 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C.O=S(=O)(N)C1=CC=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O2S.C2H4O2/c8-5-6-1-3-7(4-2-6)12(9,10)11;1-2(3)4/h1-4H,5,8H2,(H2,9,10,11);1H3,(H,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=UILOTUUZKGTYFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169-172 °C | CAS Common Chemistry |
| Name | Mafenide acetate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 123.47999999999999 Ų | RDKit |
| 123.48 Ų | RDKit | |
| LogP | -0.11639999999999912 | RDKit |
| -0.1164 | RDKit | |
| Molar Refractivity | 59.01640000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 246.067427928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 246.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14N2O4S.
