4-(phenoxymethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 101459
• Molecular Formular: C13H11ClO3S
• Molecular Mass: 282.74264
• Monoisotopic Mass: 282.01174289
• SMILES: S(=O)(=O)(c1ccc(COc2ccccc2)cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc(cc1)COc1ccccc1
• InChI: InChI=1S/C13H11ClO3S/c14-18(15,16)13-8-6-11(7-9-13)10-17-12-4-2-1-3-5-12/h1-9H,10H2
• InChIKey: ITLWVYCIZYWFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1002727-89-0
• MDL Number: MFCD09966154
• PubChem SID: 162087563
• PubChem CID: 43811043

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.4863508
• Log P: 3.4863508
• Molar Refractivity: 71.328 cm^3
• Polarizability: 28.467531 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4863508

PROPERTIES

Product Information

• Purity: 97%