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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
Names and Synonyms:
Mafenide Acetate
Benzenesulfonamide, 4-(aminomethyl)-, acetate (1:1)
p-Toluenesulfonamide, α-amino-, monoacetate
Benzenesulfonamide, 4-(aminomethyl)-, monoacetate
Mafenide acetate
Sulfamylon acetate
α-Amino-p-toluenesulfonamide acetate
Maphenide acetate
Mafatate
Mefamide
Identifiers:
SMILES:
CC(=O)O.NCc1ccc(S(N)(=O)=O)cc1
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)
Key Properties
Melting Point
169-172 °C
CAS Common Chemistry
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 | 246.29 g/mol | CAS Common Chemistry |
| 246.288 g/mol | RDKit | |
| 246.067427928 g/mol | RDKit | |
| 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 |
| LogP | -0.11639999999999912 | RDKit |
| Molar Refractivity | 59.01640000000002 | RDKit |
