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

• ChemBase ID: 284904
• Molecular Formular: C11H13ClO3S
• Molecular Mass: 260.73712
• Monoisotopic Mass: 260.02739296
• SMILES: S(=O)(=O)(c1ccc(C(=O)C(C)(C)C)cc1)Cl
• Canonical SMILES: O=C(C(C)(C)C)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C11H13ClO3S/c1-11(2,3)10(13)8-4-6-9(7-5-8)16(12,14)15/h4-7H,1-3H3
• InChIKey: GERAQQCBZHYOHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056460
• PubChem SID: 180670435
• PubChem CID: 73994648

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2767327
• LogD (pH = 7.4): 3.2767327
• Log P: 3.2767327
• Molar Refractivity: 64.3574 cm^3
• Polarizability: 25.650965 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 0.846

Product Information

• Purity: 95%