4-(3-chloro-2-cyanophenoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 81084
• Molecular Formular: C13H7Cl2NO3S
• Molecular Mass: 328.17058
• Monoisotopic Mass: 326.95236945
• SMILES: S(=O)(=O)(c1ccc(cc1)Oc1c(c(ccc1)Cl)C#N)Cl
• Canonical SMILES: N#Cc1c(cccc1Cl)Oc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C13H7Cl2NO3S/c14-12-2-1-3-13(11(12)8-16)19-9-4-6-10(7-5-9)20(15,17)18/h1-7H
• InChIKey: SCSJREMEEIARHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chloro-2-cyanophenoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(3-chloro-2-cyanophenoxy)benzenesulfonyl chloride
• Synonyms: 4-(3-chloro-2-cyanophenoxy)benzene-1-sulfonyl chloride; 4-(3-Chloro-2-cyanophenoxy)benzene-1-sulphonyl chloride

Database IDs

• CAS Number: 175136-72-8
• MDL Number: MFCD00052710
• PubChem SID: 162068203
• PubChem CID: 2776917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.879977
• LogD (pH = 7.4): 3.879977
• Log P: 3.879977
• Molar Refractivity: 77.0194 cm^3
• Polarizability: 30.491575 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH