4-(3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid

• ChemBase ID: 110734
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: Cc1cc(=O)n([nH]1)c1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: Cc1cc(=O)n([nH]1)c1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C10H10N2O4S/c1-7-6-10(13)12(11-7)8-2-4-9(5-3-8)17(14,15)16/h2-6,11H,1H3,(H,14,15,16)
• InChIKey: VFMNIJOKAXPZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-5-oxo-2,5-dihydro-1H-pyrazol-1-yl)benzene-1-sulfonic acid
• IUPAC Traditional name: 4-(3-methyl-5-oxo-2H-pyrazol-1-yl)benzenesulfonic acid
• Synonyms: 3-METHYL-1-p-SULFOPHENYL-5-PYRAZOLONE

Database IDs

• CAS Number: 89-36-1
• PubChem SID: 162096518
• PubChem CID: 1550927

CALCULATED PROPERTIES

• Acid pKa: -2.1317852
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9193196
• LogD (pH = 7.4): -1.9711186
• Log P: -1.481479
• Molar Refractivity: 72.7575 cm^3
• Polarizability: 23.739573 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216118

MP Biomedicals Rare Chemical collection