2-phenylpropane-1-sulfonyl chloride

• ChemBase ID: 237200
• Molecular Formular: C9H11ClO2S
• Molecular Mass: 218.70044
• Monoisotopic Mass: 218.01682827
• SMILES: S(=O)(=O)(CC(c1ccccc1)C)Cl
• Canonical SMILES: CC(c1ccccc1)CS(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClO2S/c1-8(7-13(10,11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
• InChIKey: URGJZUKWCQVXCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpropane-1-sulfonyl chloride
• IUPAC Traditional name: 2-phenylpropane-1-sulfonyl chloride
• Synonyms: 2-phenylpropane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16671842
• PubChem SID: 164293110
• PubChem CID: 18546472

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.335319
• LogD (pH = 7.4): 2.335319
• Log P: 2.335319
• Molar Refractivity: 54.0662 cm^3
• Polarizability: 21.931313 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.163

Product Information

• Purity: 95%