4-[3-(Ethoxycarbonyl)-5-Oxo-4,5-Dihydro-1h-Pyrazol-1-Yl]Benzenesulfonic Acid
Impurity reference standard
- CAS number
- 6402-06-8
- InChIKey
- ODFCMJFINVPRFA-UHFFFAOYSA-N
- Molecular formula
- C12H12N2O6S
- Molecular weight
- 312.30
- Exact mass
- 312.0416 Da
- Purity
- 95%+
- Appearance
- Yellow Solid
- Storage
- 2℃ ~ 8℃
About 4-[3-(Ethoxycarbonyl)-5-Oxo-4,5-Dihydro-1h-Pyrazol-1-Yl]Benzenesulfonic Acid
4-[3-(Ethoxycarbonyl)-5-Oxo-4,5-Dihydro-1h-Pyrazol-1-Yl]Benzenesulfonic Acid is supplied as an analytical reference standard. It is registered under CAS number 6402-06-8.
The compound is characterised by its molecular formula C12H12N2O6S and a molecular weight of 312.30, with the two-dimensional structure shown above.
Computed from the structure, the compound has a monoisotopic mass of 312.0416 Da, a calculated LogP of 0.59, a topological polar surface area of 113.34 Ų. It presents 1 hydrogen-bond donor and 6 acceptors. These values are commonly used to anticipate chromatographic retention and to plan ionisation conditions during method development.
Each pack ships with a certificate of analysis reporting purity of 95%+ together with the supporting analytical data — HNMR, MS and HPLC or GC traces — so the material can be released straight into your own QC workflow. Recommended storage: 2℃ ~ 8℃.
Available from stock in milligram to gram quantities; larger or custom synthesis requirements are quoted on request.
Calculated properties
Derived from the two-dimensional structure above using RDKit. Computed values describe the parent structure and are provided as a reference for method development — they are not measured data.
- LogP (Crippen)
- 0.59
- Topological polar surface area
- 113.34 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Rings
- 2
- Elemental composition
- C 46.15% · H 3.87% · N 8.97% · O 30.74% · S 10.27%
Frequently asked questions
What purity does 4-[3-(Ethoxycarbonyl)-5-Oxo-4,5-Dihydro-1h-Pyrazol-1-Yl]Benzenesulfonic Acid ship at?
4-[3-(Ethoxycarbonyl)-5-Oxo-4,5-Dihydro-1h-Pyrazol-1-Yl]Benzenesulfonic Acid is supplied at 95%+, as stated on the certificate of analysis issued with each pack.
Does 4-[3-(Ethoxycarbonyl)-5-Oxo-4,5-Dihydro-1h-Pyrazol-1-Yl]Benzenesulfonic Acid come with a certificate of analysis?
Yes. Every pack ships with a certificate of analysis plus the supporting analytical data — HNMR, MS and HPLC or GC traces.
How is 4-[3-(Ethoxycarbonyl)-5-Oxo-4,5-Dihydro-1h-Pyrazol-1-Yl]Benzenesulfonic Acid uniquely identified?
The InChIKey ODFCMJFINVPRFA-UHFFFAOYSA-N identifies the structure unambiguously, so it can be matched against your own registry or a public database.
Is a structure file available for 4-[3-(Ethoxycarbonyl)-5-Oxo-4,5-Dihydro-1h-Pyrazol-1-Yl]Benzenesulfonic Acid?
Yes. The two-dimensional structure is drawn on this page from the SMILES record, and the SMILES or a molfile can be supplied on request.
What pack sizes are available for 4-[3-(Ethoxycarbonyl)-5-Oxo-4,5-Dihydro-1h-Pyrazol-1-Yl]Benzenesulfonic Acid?
Standard packs run from milligram to gram quantities and ship from stock. Larger or custom synthesis requirements are quoted on request.
How should 4-[3-(Ethoxycarbonyl)-5-Oxo-4,5-Dihydro-1h-Pyrazol-1-Yl]Benzenesulfonic Acid be stored?
Recommended storage: 2℃ ~ 8℃.
Need this standard, or a related one?
Send the compound name, CAS number or a structure file — we confirm availability, pack size and lead time, usually within one business day.