4-(3,3-dimethylbutanamido)benzene-1-sulfonyl chloride

• ChemBase ID: 236690
• Molecular Formular: C12H16ClNO3S
• Molecular Mass: 289.77834
• Monoisotopic Mass: 289.05394206
• SMILES: S(=O)(=O)(c1ccc(NC(=O)CC(C)(C)C)cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)Cl)CC(C)(C)C
• InChI: InChI=1S/C12H16ClNO3S/c1-12(2,3)8-11(15)14-9-4-6-10(7-5-9)18(13,16)17/h4-7H,8H2,1-3H3,(H,14,15)
• InChIKey: HLKRGNQEALOBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,3-dimethylbutanamido)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(3,3-dimethylbutanamido)benzenesulfonyl chloride
• Synonyms: 4-(3,3-dimethylbutanamido)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09805863
• PubChem SID: 164292600
• PubChem CID: 20121652

CALCULATED PROPERTIES

• Acid pKa: 13.223814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.88943
• LogD (pH = 7.4): 2.8894293
• Log P: 2.88943
• Molar Refractivity: 73.3668 cm^3
• Polarizability: 28.644957 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.045

Product Information

• Purity: 95%