Basic information
- CAS
6411-56-9- Standard SMILES
O=C(O)C1=NN(c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)C(=O)C1- InChIKey
ULKCUTGVHUHOEK-UHFFFAOYSA-N- Molecular formula
- C10H8N2O9S2
- Average molar mass
- 364.3 g/mol
- Monoisotopic mass
- 363.96712218
Names & identifiers
- Preferred name
- 1-(2,5-Disulphophenyl)-4,5-dihydro-5-oxo-1H-pyrazole-3-carboxylic acid
- IUPAC
- 1-(2,5-disulfophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
- English name
- 1-(2,5-disulphophenyl)-4,5-dihydro-5-oxo-1H-pyrazole-3-carboxylic acid
- Molecular formula
- C10H8N2O9S2
- Molecular weight
- 364.31
Names & synonyms
6411-56-91-(2,5-Disulphophenyl)-4,5-dihydro-5-oxo-1H-pyrazole-3-carboxylic acidEINECS 229-111-41-(2,5-disulfophenyl)-5-oxo-4,5-dihydro-1h-pyrazole-3-carboxylic acid1-(2,5-DISULFOPHENYL)-4,5-DIHYDRO-5-OXO-1H-PYRAZOLE-3-CARBOXYLIC ACIDDTXSID80214325ULKCUTGVHUHOEK-UHFFFAOYSA-NNS000470413-Carboxy-1-(2,5-disulfophenyl)-2-pyrazolin-5-one1-(2,5-disulfophenyl)-5-oxo-4H-pyrazole-3-carboxylic acid1H-Pyrazole-3-carboxylic acid, 1-(2,5-disulfophenyl)-4,5-dihydro-5-oxo-
Database identifiers
- CAS
6411-56-9- PubChem CID
- 80864
- DTXSID
DTXSID80214325- EC Number
- 229-111-4
- Nikkaji
- J207.022G
Properties
Computed structural properties
- XLogP
- -1.6
- Topological polar surface area
- 195 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 759
Physicochemical properties
- Density
- 2.03 · 2.03±0.1 g/cm3(Predicted)
- pka
- -2.74 · -2.74±0.20(Predicted)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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