2,4-dimethoxybenzene-1-sulfonohydrazide

• ChemBase ID: 27366
• Molecular Formular: C8H12N2O4S
• Molecular Mass: 232.25688
• Monoisotopic Mass: 232.05177787
• SMILES: S(=O)(=O)(c1c(cc(cc1)OC)OC)NN
• Canonical SMILES: COc1cc(OC)ccc1S(=O)(=O)NN
• InChI: InChI=1S/C8H12N2O4S/c1-13-6-3-4-8(7(5-6)14-2)15(11,12)10-9/h3-5,10H,9H2,1-2H3
• InChIKey: ATIQRHKUIYAQID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxybenzene-1-sulfonohydrazide
• IUPAC Traditional name: 2,4-dimethoxybenzenesulfonohydrazide
• Synonyms: 2,4-Dimethoxybenzenesulfonohydrazide

Database IDs

• MDL Number: MFCD03423367
• PubChem SID: 160990673
• PubChem CID: 12639645

CALCULATED PROPERTIES

• Acid pKa: 9.756394
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.03242076
• LogD (pH = 7.4): -0.019250264
• Log P: -0.03254164
• Molar Refractivity: 55.6264 cm^3
• Polarizability: 22.158102 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false