4-(benzyloxy)benzene-1-sulfonyl chloride

• ChemBase ID: 261188
• Molecular Formular: C13H11ClO3S
• Molecular Mass: 282.74264
• Monoisotopic Mass: 282.01174289
• SMILES: S(=O)(=O)(c1ccc(OCc2ccccc2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C13H11ClO3S/c14-18(15,16)13-8-6-12(7-9-13)17-10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: BRTDEKQMIKCPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(benzyloxy)benzenesulfonyl chloride
• Synonyms: 4-(benzyloxy)benzene-1-sulfonyl chloride; 4-(Benzyloxy)benzenesulfonyl chloride

Database IDs

• CAS Number: 87001-32-9
• MDL Number: MFCD04035557
• PubChem SID: 164317098
• PubChem CID: 4738385

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4863508
• LogD (pH = 7.4): 3.4863508
• Log P: 3.4863508
• Molar Refractivity: 71.328 cm^3
• Polarizability: 28.467556 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.857

Product Information

• Purity: 95%; 98%