2-methyl-5-(4-oxo-3,4,5,6,7,8-hexahydrophthalazin-1-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 56211
• Molecular Formular: C15H15ClN2O3S
• Molecular Mass: 338.8092
• Monoisotopic Mass: 338.04919103
• SMILES: c1c(c(ccc1c1n[nH]c(=O)c2c1CCCC2)C)S(=O)(=O)Cl
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)Cl)c1n[nH]c(=O)c2c1CCCC2
• InChI: InChI=1S/C15H15ClN2O3S/c1-9-6-7-10(8-13(9)22(16,20)21)14-11-4-2-3-5-12(11)15(19)18-17-14/h6-8H,2-5H2,1H3,(H,18,19)
• InChIKey: UCXZCJWAYWXWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(4-oxo-3,4,5,6,7,8-hexahydrophthalazin-1-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-methyl-5-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)benzenesulfonyl chloride
• Synonyms: 2-Methyl-5-(4-oxo-3,4,5,6,7,8-hexahydrophthalazin-1-yl)benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD12197721
• PubChem SID: 162060974
• PubChem CID: 46779180

CALCULATED PROPERTIES

• Acid pKa: 10.873194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.03611
• LogD (pH = 7.4): 3.03599
• Log P: 3.0361195
• Molar Refractivity: 86.0528 cm^3
• Polarizability: 33.133343 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false