4-(2,2-dimethylpropanamido)benzene-1-sulfonyl chloride

• ChemBase ID: 251498
• Molecular Formular: C11H14ClNO3S
• Molecular Mass: 275.75176
• Monoisotopic Mass: 275.03829199
• SMILES: S(=O)(=O)(c1ccc(NC(=O)C(C)(C)C)cc1)Cl
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C11H14ClNO3S/c1-11(2,3)10(14)13-8-4-6-9(7-5-8)17(12,15)16/h4-7H,1-3H3,(H,13,14)
• InChIKey: BSWWNBRWXMIKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethylpropanamido)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2,2-dimethylpropanamido)benzenesulfonyl chloride
• Synonyms: 4-[(2,2-dimethylpropanoyl)amino]benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09971327
• PubChem SID: 164307408
• PubChem CID: 42920713

CALCULATED PROPERTIES

• Acid pKa: 13.005271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9567957
• LogD (pH = 7.4): 2.9567945
• Log P: 2.9567957
• Molar Refractivity: 68.8176 cm^3
• Polarizability: 26.816051 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.426

Product Information

• Purity: 95%