phenylethynesulfonyl chloride

• ChemBase ID: 286617
• Molecular Formular: C8H5ClO2S
• Molecular Mass: 200.6421
• Monoisotopic Mass: 199.96987808
• SMILES: S(=O)(=O)(C#Cc1ccccc1)Cl
• Canonical SMILES: ClS(=O)(=O)C#Cc1ccccc1
• InChI: InChI=1S/C8H5ClO2S/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H
• InChIKey: GJWGIRNEUZVPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenylethynesulfonyl chloride
• IUPAC Traditional name: phenylethynesulfonyl chloride
• Synonyms: phenylethynesulfonyl chloride

Database IDs

• MDL Number: MFCD22378809
• PubChem SID: 180672148
• PubChem CID: 73994905

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4337
• LogD (pH = 7.4): 2.4337
• Log P: 2.4337
• Molar Refractivity: 44.2252 cm^3
• Polarizability: 19.008642 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.606

Product Information

• Purity: 95%