1-(4-Phenoxy-3-sulfophenyl)-3-heptadecyl-4-isopropyl-2-pyrazolin-5-one

Base Information

• Chemical Name: 1-(4-Phenoxy-3-sulfophenyl)-3-heptadecyl-4-isopropyl-2-pyrazolin-5-one
• CAS No.: 115345-38-5
• Molecular Formula: C35H52 N2 O5 S
• Molecular Weight: 612.86
• DSSTox Substance ID: DTXSID70403645
• Mol file: 115345-38-5.mol

Synonyms:115345-38-5;1-(4-PHENOXY-3-SULFOPHENYL)-3-HEPTADECYL-4-ISOPROPYL-2-PYRAZOLIN-5-ONE;5-(3-heptadecyl-5-oxo-4-propan-2-yl-4H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid;5-(3-heptadecyl-4-isopropyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-2-phenoxybenzenesulfonic acid;SCHEMBL14429863;DTXSID70403645;AKOS024435103;5-[3-Heptadecyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-phenoxybenzene-1-sulfonic acid

Chemical Property of 1-(4-Phenoxy-3-sulfophenyl)-3-heptadecyl-4-isopropyl-2-pyrazolin-5-one

Chemical Property:

• PSA: 104.65000
• LogP: 10.54330
• XLogP3: 11.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 21
• Exact Mass: 612.35969394
• Heavy Atom Count: 43
• Complexity: 925

Purity/Quality:

97% ^*data from raw suppliers

1-(4-PHENOXY-3-SULFOPHENYL)-3-HEPTADECYL-4-ISOPROPYL-2-PYRAZOLIN-5-ONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1C(C)C)C2=CC(=C(C=C2)OC3=CC=CC=C3)S(=O)(=O)O