3-{[2-(1,2-dihydropyridin-2-ylidene)hydrazin-1-ylidene](pyridin-2-yl)methyl}benzene-1-sulfonic acid hydrate

• ChemBase ID: 147461
• Molecular Formular: C17H16N4O4S
• Molecular Mass: 372.39834
• Monoisotopic Mass: 372.08922601
• SMILES: c1cc[nH]/c(=N\N=C(\c2cccc(c2)S(=O)(=O)O)/c2ccccn2)/c1.O
• Canonical SMILES: OS(=O)(=O)c1cccc(c1)/C(=N/N=c\1/cccc[nH]1)/c1ccccn1.O
• InChI: InChI=1S/C17H14N4O3S.H2O/c22-25(23,24)14-7-5-6-13(12-14)17(15-8-1-3-10-18-15)21-20-16-9-2-4-11-19-16;/h1-12H,(H,19,20)(H,22,23,24);1H2
• InChIKey: RJUZVWXSEHBPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1,2-dihydropyridin-2-ylidene)hydrazin-1-ylidene](pyridin-2-yl)methyl}benzene-1-sulfonic acid hydrate
• IUPAC Traditional name: 3-{pyridin-2-yl[2-(1H-pyridin-2-ylidene)hydrazin-1-ylidene]methyl}benzenesulfonic acid hydrate
• Synonyms: 2-(3-Sulfobenzoyl)pyridine 2-pyridylhydrazone dihydrate; 2-(3-磺酸基苯甲酰)吡啶2-吡啶腙 二水合物

Database IDs

• CAS Number: 123333-58-4
• PubChem SID: 162241649
• PubChem CID: 71311276

CALCULATED PROPERTIES

• Acid pKa: -2.1739564
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.50870466
• LogD (pH = 7.4): -0.35992393
• Log P: 1.9346383
• Molar Refractivity: 95.2866 cm^3
• Polarizability: 36.01892 Å^3
• Polar Surface Area: 104.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C17H14N4O3S · 2H2O