methyl 2-chloro-5-(diethylsulfamoyl)benzoate

• ChemBase ID: 254090
• Molecular Formular: C12H16ClNO4S
• Molecular Mass: 305.77774
• Monoisotopic Mass: 305.04885668
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)OC)Cl)CC
• InChI: InChI=1S/C12H16ClNO4S/c1-4-14(5-2)19(16,17)9-6-7-11(13)10(8-9)12(15)18-3/h6-8H,4-5H2,1-3H3
• InChIKey: YIYAKNSJAKSAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-(diethylsulfamoyl)benzoate
• IUPAC Traditional name: methyl 2-chloro-5-(diethylsulfamoyl)benzoate
• Synonyms: methyl 2-chloro-5-[(diethylamino)sulfonyl]benzoate

Database IDs

• MDL Number: MFCD00814541
• PubChem SID: 164310000
• PubChem CID: 2843192

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3477662
• LogD (pH = 7.4): 2.3477662
• Log P: 2.3477662
• Molar Refractivity: 74.3366 cm^3
• Polarizability: 29.381075 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.637

Product Information

• Purity: 95%