2,5-dichloro-4-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzene-1-sulfonic acid dihydrate

• ChemBase ID: 85344
• Molecular Formular: C10H12Cl2N2O6S
• Molecular Mass: 359.18308
• Monoisotopic Mass: 357.97931247
• SMILES: n1(c2cc(c(cc2Cl)S(=O)(=O)O)Cl)c(cc(n1)C)O.O.O
• Canonical SMILES: Cc1nn(c(c1)O)c1cc(Cl)c(cc1Cl)S(=O)(=O)O.O.O
• InChI: InChI=1S/C10H8Cl2N2O4S.2H2O/c1-5-2-10(15)14(13-5)8-3-7(12)9(4-6(8)11)19(16,17)18;;/h2-4,15H,1H3,(H,16,17,18);2*1H2
• InChIKey: VDFOBUYPZOYNFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzene-1-sulfonic acid dihydrate
• IUPAC Traditional name: 2,5-dichloro-4-(5-hydroxy-3-methylpyrazol-1-yl)benzenesulfonic acid dihydrate
• Synonyms: 3-[(4-chlorophenyl)thio]-2-phenylimidazo[1,2-a]pyrimidine

Database IDs

• CAS Number: 306935-68-2
• MDL Number: MFCD02090122
• PubChem SID: 162072460
• PubChem CID: 2795294

CALCULATED PROPERTIES

• Acid pKa: -2.8923361
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.036726248
• LogD (pH = 7.4): -0.749207
• Log P: -0.038053412
• Molar Refractivity: 70.4775 cm^3
• Polarizability: 28.36738 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true