4-(diethylcarbamoyl)benzene-1-sulfonyl chloride

• ChemBase ID: 254802
• Molecular Formular: C11H14ClNO3S
• Molecular Mass: 275.75176
• Monoisotopic Mass: 275.03829199
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(CC)CC)cc1)Cl
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)S(=O)(=O)Cl)CC
• InChI: InChI=1S/C11H14ClNO3S/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)17(12,15)16/h5-8H,3-4H2,1-2H3
• InChIKey: AHZIMJYCFKOYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylcarbamoyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(diethylcarbamoyl)benzenesulfonyl chloride
• Synonyms: 4-(diethylcarbamoyl)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD08444883
• PubChem SID: 164310712
• PubChem CID: 16228316

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9311569
• LogD (pH = 7.4): 1.9311572
• Log P: 1.9311572
• Molar Refractivity: 68.6212 cm^3
• Polarizability: 26.620813 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -0.307

Product Information

• Purity: 95%