2-(phenylsulfanyl)ethane-1-sulfonamide

• ChemBase ID: 283314
• Molecular Formular: C8H11NO2S2
• Molecular Mass: 217.30844
• Monoisotopic Mass: 217.0231206
• SMILES: S(=O)(=O)(CCSc1ccccc1)N
• Canonical SMILES: NS(=O)(=O)CCSc1ccccc1
• InChI: InChI=1S/C8H11NO2S2/c9-13(10,11)7-6-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11)
• InChIKey: PDEIIVCUDPIVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylsulfanyl)ethane-1-sulfonamide
• IUPAC Traditional name: 2-(phenylsulfanyl)ethanesulfonamide
• Synonyms: 2-(phenylsulfanyl)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD20501978
• PubChem SID: 180668845
• PubChem CID: 13418707

CALCULATED PROPERTIES

• Acid pKa: 11.290905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7871917
• LogD (pH = 7.4): 0.7871428
• Log P: 0.7871923
• Molar Refractivity: 55.2418 cm^3
• Polarizability: 22.376753 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.121

Product Information

• Purity: 95%