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Molecule
Uricosid
CAS: 57-66-9 · C13H19NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57-66-9
- Molecular Formula
- C13H19NO4S
- Molecular Mass
- 285.36 g/mol
Identifiers
CAS Registry Number
57-66-9
SMILES
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChI Key
DBABZHXKTCFAPX-UHFFFAOYSA-N
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)
Names and Synonyms
- Uricosid Synonym
- Prolongine Synonym
- Probenecid Synonym
- Benzoic acid, 4-[(dipropylamino)sulfonyl]- Synonym
- Benzoic acid, p-(dipropylsulfamoyl)- Synonym
- 4-[(Dipropylamino)sulfonyl]benzoic acid Synonym
- Benemid Synonym
- p-(Dipropylsulfamoyl)benzoic acid Synonym
- p-(Dipropylsulfamyl)benzoic acid Synonym
- Probecid Synonym
- Probenecid Synonym
- Probenecid acid Synonym
- 4-(Dipropylsulfamoyl)benzoic acid Synonym
- Proben Synonym
- Benecid Synonym
- Apurina Synonym
- Synergid R Synonym
- Tubophan Synonym
- Benuryl Synonym
- 4-(N,N-Dipropylaminosulfonyl)benzoic acid Synonym
- NSC 18786 Synonym
- 4-(N,N-Dipropylsulfamoyl)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.36 g/mol | CAS Common Chemistry |
| 285.36499999999995 g/mol | RDKit | |
| 285.365 g/mol | RDKit | |
| 285.358 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 285.10347908800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 285.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H19NO4S.
