Benzenesulfonic acid, 2,5-dichloro-4-[4-[2-(4-dodecylphenyl)diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, sodium salt (1:1)
PubChem CID: 23668615
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| Compound Synonyms | 52584-47-1, DTXSID70886010, Benzenesulfonic acid, 2,5-dichloro-4-(4-((4-dodecylphenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-, sodium salt, Benzenesulfonic acid, 2,5-dichloro-4-(4-(2-(4-dodecylphenyl)diazenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-, sodium salt (1:1), Benzenesulfonic acid, 2,5-dichloro-4-[4-[(4-dodecylphenyl)azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, sodium salt, sodium, 2,5-dichloro-4-[4-[(4-dodecylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate, Benzenesulfonic acid, 2,5-dichloro-4-[4-[2-(4-dodecylphenyl)diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, sodium salt (1:1), EINECS 258-026-5, DTXSID00635437, KLJZTSSCSBOTLK-UHFFFAOYSA-M, DTXCID801025360, NS00057656, A829658, 12220-54-1, sodium 2,5-bis(chloranyl)-4-[4-[(4-dodecylphenyl)diazenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonate, Sodium 2,5-dichloro-4-(4-((4-dodecylphenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonate, sodium 2,5-dichloro-4-[4-(4-dodecylphenyl)azo-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate, Sodium 2,5-dichloro-4-{4-[(E)-(4-dodecylphenyl)diazenyl]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzene-1-sulfonate |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 941.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | sodium, 2,5-dichloro-4-[4-[(4-dodecylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate |
| Prediction Hob | 1.0 |
| Molecular Formula | C28H35Cl2N4NaO4S |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLJZTSSCSBOTLK-UHFFFAOYSA-M |
| Fcsp3 | 0.5 |
| Logs | -2.95 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.467 |
| Compound Name | Benzenesulfonic acid, 2,5-dichloro-4-[4-[2-(4-dodecylphenyl)diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-, sodium salt (1:1) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.165 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.165 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 617.6 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C28H36Cl2N4O4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-21-14-16-22(17-15-21)31-32-27-20(2)33-34(28(27)35)25-18-24(30)26(19-23(25)29)39(36,37)38, /h14-19,27H,3-13H2,1-2H3,(H,36,37,38), /q, +1/p-1 |
| Smiles | CCCCCCCCCCCCC1=CC=C(C=C1)N=NC2C(=NN(C2=O)C3=CC(=C(C=C3Cl)S(=O)(=O)[O-])Cl)C.[Na+] |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Ferruginea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients