4-propanamidonaphthalene-1-sulfonyl chloride

• ChemBase ID: 248348
• Molecular Formular: C13H12ClNO3S
• Molecular Mass: 297.75728
• Monoisotopic Mass: 297.02264193
• SMILES: S(=O)(=O)(c1c2c(c(NC(=O)CC)cc1)cccc2)Cl
• Canonical SMILES: CCC(=O)Nc1ccc(c2c1cccc2)S(=O)(=O)Cl
• InChI: InChI=1S/C13H12ClNO3S/c1-2-13(16)15-11-7-8-12(19(14,17)18)10-6-4-3-5-9(10)11/h3-8H,2H2,1H3,(H,15,16)
• InChIKey: ISEKKLOLZZWWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propanamidonaphthalene-1-sulfonyl chloride
• IUPAC Traditional name: 4-propanamidonaphthalene-1-sulfonyl chloride
• Synonyms: 4-propanamidonaphthalene-1-sulfonyl chloride

Database IDs

• PubChem SID: 164304258
• PubChem CID: 71758451

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8472717
• LogD (pH = 7.4): 2.84727
• Log P: 2.847272
• Molar Refractivity: 76.1923 cm^3
• Polarizability: 30.581501 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.741396

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.892

Product Information

• Purity: null%