3-propanoylbenzene-1-sulfonyl chloride

• ChemBase ID: 261286
• Molecular Formular: C9H9ClO3S
• Molecular Mass: 232.68396
• Monoisotopic Mass: 231.99609283
• SMILES: S(=O)(=O)(c1cc(C(=O)CC)ccc1)Cl
• Canonical SMILES: CCC(=O)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H9ClO3S/c1-2-9(11)7-4-3-5-8(6-7)14(10,12)13/h3-6H,2H2,1H3
• InChIKey: VVGMPCDOSJNYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propanoylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-propanoylbenzenesulfonyl chloride
• Synonyms: 3-propanoylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD10692007
• PubChem SID: 164317196
• PubChem CID: 43118903

CALCULATED PROPERTIES

• Acid pKa: 16.30711
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1777322
• LogD (pH = 7.4): 2.1777322
• Log P: 2.1777322
• Molar Refractivity: 55.2819 cm^3
• Polarizability: 21.995317 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 0.138

Product Information

• Purity: 95%