4-(cyclohexylmethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 258428
• Molecular Formular: C13H17ClO3S
• Molecular Mass: 288.79028
• Monoisotopic Mass: 288.05869308
• SMILES: S(=O)(=O)(c1ccc(OCC2CCCCC2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)OCC1CCCCC1
• InChI: InChI=1S/C13H17ClO3S/c14-18(15,16)13-8-6-12(7-9-13)17-10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2
• InChIKey: BGNKJQNZDJMFFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09949465
• PubChem SID: 164314338
• PubChem CID: 24709748

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8761609
• LogD (pH = 7.4): 3.8761609
• Log P: 3.8761609
• Molar Refractivity: 72.4604 cm^3
• Polarizability: 29.213554 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.739

Product Information

• Purity: 95%