N-(4-ethynylphenyl)benzenesulfonamide

• ChemBase ID: 40576
• Molecular Formular: C14H11NO2S
• Molecular Mass: 257.30764
• Monoisotopic Mass: 257.0510496
• SMILES: S(=O)(=O)(Nc1ccc(C#C)cc1)c1ccccc1
• Canonical SMILES: C#Cc1ccc(cc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H11NO2S/c1-2-12-8-10-13(11-9-12)15-18(16,17)14-6-4-3-5-7-14/h1,3-11,15H
• InChIKey: VVWSLOVTMNCKFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethynylphenyl)benzenesulfonamide
• IUPAC Traditional name: N-(4-ethynylphenyl)benzenesulfonamide
• Synonyms: N-(4-Ethynylphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD03012024
• PubChem SID: 162045339
• PubChem CID: 3717909

CALCULATED PROPERTIES

• Acid pKa: 7.968829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6104417
• LogD (pH = 7.4): 2.5211484
• Log P: 2.6117463
• Molar Refractivity: 68.0625 cm^3
• Polarizability: 27.758528 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%