5-(diethylsulfamoyl)-2-methoxybenzoyl chloride

• ChemBase ID: 256739
• Molecular Formular: C12H16ClNO4S
• Molecular Mass: 305.77774
• Monoisotopic Mass: 305.04885668
• SMILES: S(=O)(=O)(c1cc(C(=O)Cl)c(cc1)OC)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)Cl)OC)CC
• InChI: InChI=1S/C12H16ClNO4S/c1-4-14(5-2)19(16,17)9-6-7-11(18-3)10(8-9)12(13)15/h6-8H,4-5H2,1-3H3
• InChIKey: TVLDRYDOHDKSIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diethylsulfamoyl)-2-methoxybenzoyl chloride
• IUPAC Traditional name: 5-(diethylsulfamoyl)-2-methoxybenzoyl chloride
• Synonyms: 5-[(diethylamino)sulfonyl]-2-methoxybenzoyl chloride

Database IDs

• MDL Number: MFCD09702564
• PubChem SID: 164312649
• PubChem CID: 20982774

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7734859
• LogD (pH = 7.4): 1.7734859
• Log P: 1.7734859
• Molar Refractivity: 75.0844 cm^3
• Polarizability: 29.334948 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.988

Product Information

• Purity: 95%