4-(2-methylpropoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 256498
• Molecular Formular: C10H13ClO3S
• Molecular Mass: 248.72642
• Monoisotopic Mass: 248.02739296
• SMILES: S(=O)(=O)(c1ccc(OCC(C)C)cc1)Cl
• Canonical SMILES: CC(COc1ccc(cc1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C10H13ClO3S/c1-8(2)7-14-9-3-5-10(6-4-9)15(11,12)13/h3-6,8H,7H2,1-2H3
• InChIKey: NHXWTFAPVNWYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09804087
• PubChem SID: 164312408
• PubChem CID: 12571129

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0061808
• LogD (pH = 7.4): 3.0061808
• Log P: 3.0061808
• Molar Refractivity: 60.4596 cm^3
• Polarizability: 24.434904 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.546

Product Information

• Purity: 95%