4-(oxan-2-ylmethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 266057
• Molecular Formular: C12H15ClO4S
• Molecular Mass: 290.7631
• Monoisotopic Mass: 290.03795764
• SMILES: S(=O)(=O)(c1ccc(OCC2OCCCC2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)OCC1CCCCO1
• InChI: InChI=1S/C12H15ClO4S/c13-18(14,15)12-6-4-10(5-7-12)17-9-11-3-1-2-8-16-11/h4-7,11H,1-3,8-9H2
• InChIKey: AJNILXDSSHBYAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12080414
• PubChem SID: 164321967
• PubChem CID: 43591839

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6250353
• LogD (pH = 7.4): 2.6250353
• Log P: 2.6250353
• Molar Refractivity: 69.5711 cm^3
• Polarizability: 28.115692 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.883

Product Information

• Purity: 95%