2-(benzenesulfonyl)ethane-1-sulfonamide

• ChemBase ID: 283422
• Molecular Formular: C8H11NO4S2
• Molecular Mass: 249.30724
• Monoisotopic Mass: 249.01294984
• SMILES: NS(=O)(=O)CCS(=O)(=O)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)CCS(=O)(=O)N
• InChI: InChI=1S/C8H11NO4S2/c9-15(12,13)7-6-14(10,11)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,12,13)
• InChIKey: AQCVOWKOERXDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441776
• PubChem SID: 180668953
• PubChem CID: 12513887

CALCULATED PROPERTIES

• Acid pKa: 10.126068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5888508
• LogD (pH = 7.4): -0.5895639
• Log P: -0.5888417
• Molar Refractivity: 55.7867 cm^3
• Polarizability: 23.561352 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.507

Product Information

• Purity: 95%