4-(diethylsulfamoyl)benzoyl chloride

• ChemBase ID: 118271
• Molecular Formular: C11H14ClNO3S
• Molecular Mass: 275.75176
• Monoisotopic Mass: 275.03829199
• SMILES: S(=O)(=O)(c1ccc(C(=O)Cl)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)C(=O)Cl)CC
• InChI: InChI=1S/C11H14ClNO3S/c1-3-13(4-2)17(15,16)10-7-5-9(6-8-10)11(12)14/h5-8H,3-4H2,1-2H3
• InChIKey: UEUFVAGYBMRFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylsulfamoyl)benzoyl chloride
• IUPAC Traditional name: 4-(diethylsulfamoyl)benzoyl chloride
• Synonyms: 4-[(diethylamino)sulfonyl]benzoyl chloride

Database IDs

• MDL Number: MFCD09702531
• PubChem SID: 162098660
• PubChem CID: 14880772

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9311572
• LogD (pH = 7.4): 1.9311572
• Log P: 1.9311572
• Molar Refractivity: 68.6212 cm^3
• Polarizability: 26.781944 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.911

Product Information

• Purity: 95+%