o-(((4,5-Dihydro-1-(2-(octadecylthio)phenyl)-5-oxo-1H-pyrazol-3-yl)amino)carbonyl)benzenesulphonic acid
Basic information
- CAS
2566-86-1- Standard SMILES
CCCCCCCCCCCCCCCCCCSc1ccccc1N1N=C(NC(=O)c2ccccc2S(=O)(=O)O)CC1=O- InChIKey
XRURHQQYUBFGFD-UHFFFAOYSA-N- Molecular formula
- C34H49N3O5S2
- Average molar mass
- 643.9 g/mol
- Monoisotopic mass
- 643.31136402
Names & identifiers
- Preferred name
- o-(((4,5-Dihydro-1-(2-(octadecylthio)phenyl)-5-oxo-1H-pyrazol-3-yl)amino)carbonyl)benzenesulphonic acid
- IUPAC
- 2-[[1-(2-octadecylsulfanylphenyl)-5-oxo-4H-pyrazol-3-yl]carbamoyl]benzenesulfonic acid
- English name
- o-[[[4,5-dihydro-1-[2-(octadecylthio)phenyl]-5-oxo-1H-pyrazol-3-yl]amino]carbonyl]benzenesulphonic acid
- Molecular formula
- C34H49N3O5S2
- Molecular weight
- 643.9
Names & synonyms
2566-86-1o-(((4,5-Dihydro-1-(2-(octadecylthio)phenyl)-5-oxo-1H-pyrazol-3-yl)amino)carbonyl)benzenesulphonic acidEINECS 219-899-89W55KJ5HAEDTXSID70180363XRURHQQYUBFGFD-UHFFFAOYSA-N2-({1-[2-(octadecylsulfanyl)phenyl]-5-oxo-4,5-dihydro-1H-pyrazol-3-yl}carbamoyl)benzene-1-sulfonic acid2-[[[4,5-Dihydro-1-[2-(octadecylthio)phenyl]-5-oxo-1H-pyrazol-3-yl]amino]carbonyl]benzenesulfonic acidNS00027938Benzenesulfonic acid, o-[[1-[o-(octadecylthio)phenyl]-5-oxo-2-pyrazolin-3-yl]carbamoyl]-Benzenesulfonic acid, 2-[[[4,5-dihydro-1-[2-(octadecylthio)phenyl]-5-oxo-1H-pyrazol-3-yl]amino]carbonyl]-O-(((4,5-DIHYDRO-1-(2-(OCTADECYLTHIO)PHENYL)-5-OXO-1H-PYRAZOL-3-YL)AMINO)CARBONYL)BENZENESULFONIC ACID
Show more names
o-[[[4,5-dihydro-1-[2-(octadecylthio)phenyl]-5-oxo-1H-pyrazol-3-yl]amino]carbonyl]benzenesulphonic acid
Properties
Computed structural properties
- XLogP
- 10.3
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 22
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 984
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Compound notes
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