Basic information
- CAS
4971-48-6- Standard SMILES
CCCCCCCCCCCCCCCCCC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)C1- InChIKey
NUVIBPSQTHIMKV-UHFFFAOYSA-N- Molecular formula
- C32H46N2O5S
- Average molar mass
- 570.8 g/mol
- Monoisotopic mass
- 570.31274375
Names & identifiers
- Preferred name
- 5-(3-Heptadecyl-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-2-phenoxybenzenesulphonic acid
- IUPAC
- 5-(3-heptadecyl-5-oxo-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid
- English name
- 1-(3-Sulfo-4-phenoxy)-phenyl-3-heptadecyl-pyrazoline-5-one
- Molecular formula
- C32H46N2O5S
- Molecular weight
- 570.78
Names & synonyms
4971-48-61-(3-SULFO-4-PHENOXY)-PHENYL-3-HEPTADECYL-PYRAZOLINE-5-ONE5-(3-Heptadecyl-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-2-phenoxybenzenesulphonic acid5-(3-heptadecyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl)-2-phenoxybenzenesulfonic acidSCHEMBL6720846DTXSID70964362NUVIBPSQTHIMKV-UHFFFAOYSA-NEINECS 225-616-9AKOS0244350935-(3-Heptadecyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxybenzene-1-sulfonic acidNS000450585-(3-HEPTADECYL-5-OXO-2-PYRAZOLIN-1-YL)-2-PHENOXYBENZENESULFONIC ACID
Show more names
Benzenesulfonic acid, 5-(3-heptadecyl-4,5-dihydro-5-oxo-1H-pyrazol-1-yl)-2-phenoxy-
Database identifiers
- CAS
4971-48-6- PubChem CID
- 78669
Properties
Computed structural properties
- XLogP
- 10
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 20
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 850
Physicochemical properties
- Melting point
- 378 °C · >378 °C
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- pka
- -0.93 · -0.93±0.45(Predicted)
Chemistry & industry
Suppliers2 total
上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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