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Probenecid
CAS: 57-66-9 | C13H19NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57-66-9
Molecular Formula:
C13H19NO4S
Molecular Mass:
285.36 g/mol
Names and Synonyms:
Probenecid
Benzoic acid, 4-[(dipropylamino)sulfonyl]-
Benzoic acid, p-(dipropylsulfamoyl)-
4-[(Dipropylamino)sulfonyl]benzoic acid
Benemid
p-(Dipropylsulfamoyl)benzoic acid
p-(Dipropylsulfamyl)benzoic acid
Probecid
Probenecid
Probenecid acid
4-(Dipropylsulfamoyl)benzoic acid
Proben
Benecid
Apurina
Synergid R
Tubophan
Benuryl
Uricosid
Prolongine
4-(N,N-Dipropylaminosulfonyl)benzoic acid
NSC 18786
4-(N,N-Dipropylsulfamoyl)benzoic acid
Identifiers:
SMILES:
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChI:
InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
Key Properties
Melting Point
194-196 °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 | 285.36 g/mol | CAS Common Chemistry |
| 285.36499999999995 g/mol | RDKit | |
| 285.10347908800003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)S(=O)(=O)N(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=DBABZHXKTCFAPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194-196 °C | CAS Common Chemistry |
| Name | Probenecid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.68 Ų | RDKit |
| LogP | 2.1955 | RDKit |
| Molar Refractivity | 72.74210000000005 | RDKit |
