2-chloro-3-methoxy-N-(2,4,5-trichlorobenzenesulfonyl)propanimidamide

• ChemBase ID: 81559
• Molecular Formular: C10H10Cl4N2O3S
• Molecular Mass: 380.075
• Monoisotopic Mass: 377.91662391
• SMILES: S(=O)(=O)(c1c(cc(c(c1)Cl)Cl)Cl)NC(=N)C(Cl)COC
• Canonical SMILES: COCC(C(=N)NS(=O)(=O)c1cc(Cl)c(cc1Cl)Cl)Cl
• InChI: InChI=1S/C10H10Cl4N2O3S/c1-19-4-8(14)10(15)16-20(17,18)9-3-6(12)5(11)2-7(9)13/h2-3,8H,4H2,1H3,(H2,15,16)
• InChIKey: XXWKNZXHVRWAOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methoxy-N-(2,4,5-trichlorobenzenesulfonyl)propanimidamide
• IUPAC Traditional name: 2-chloro-3-methoxy-N-(2,4,5-trichlorobenzenesulfonyl)propanimidamide
• Synonyms: N1-(2-chloro-3-methoxypropanimidoyl)-2,4,5-trichlorobenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00122063
• PubChem SID: 162068678
• PubChem CID: 9582176

CALCULATED PROPERTIES

• Polarizability: 32.250763 Å^3
• Polar Surface Area: 79.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.534172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0914643
• LogD (pH = 7.4): 2.8908212
• Log P: 3.095005
• Molar Refractivity: 90.2102 cm^3