4-formyl-2-methoxyphenyl 2-chloro-5-(diethylsulfamoyl)benzoate

• ChemBase ID: 229000
• Molecular Formular: C19H20ClNO6S
• Molecular Mass: 425.8832
• Monoisotopic Mass: 425.06998605
• SMILES: S(=O)(=O)(c1cc(C(=O)Oc2c(cc(C=O)cc2)OC)c(cc1)Cl)N(CC)CC
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OC(=O)c1cc(ccc1Cl)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C19H20ClNO6S/c1-4-21(5-2)28(24,25)14-7-8-16(20)15(11-14)19(23)27-17-9-6-13(12-22)10-18(17)26-3/h6-12H,4-5H2,1-3H3
• InChIKey: MIJKECXILATYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl 2-chloro-5-(diethylsulfamoyl)benzoate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl 2-chloro-5-(diethylsulfamoyl)benzoate
• Synonyms: 2-Chloro-5-diethylsulfamoyl-benzoic acid 4-formyl-2-methoxy-phenyl ester

Database IDs

• MDL Number: MFCD03150621
• PubChem SID: 164284910
• PubChem CID: 2341875

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5605557
• LogD (pH = 7.4): 3.5605557
• Log P: 3.5605557
• Molar Refractivity: 107.1614 cm^3
• Polarizability: 41.52531 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.535

Product Information

• Purity: 95%