6-chloro-3-oxo-2,3-dihydro-1H-indene-5-sulfonyl chloride

• ChemBase ID: 247917
• Molecular Formular: C9H6Cl2O3S
• Molecular Mass: 265.11314
• Monoisotopic Mass: 263.94147041
• SMILES: S(=O)(=O)(c1cc2c(cc1Cl)CCC2=O)Cl
• Canonical SMILES: O=C1CCc2c1cc(c(c2)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C9H6Cl2O3S/c10-7-3-5-1-2-8(12)6(5)4-9(7)15(11,13)14/h3-4H,1-2H2
• InChIKey: TUURWJRLUXOCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-oxo-2,3-dihydro-1H-indene-5-sulfonyl chloride
• IUPAC Traditional name: 6-chloro-3-oxo-1,2-dihydroindene-5-sulfonyl chloride
• Synonyms: 6-chloro-3-oxo-2,3-dihydro-1H-indene-5-sulfonyl chloride

Database IDs

• PubChem SID: 164303827
• PubChem CID: 22119034

CALCULATED PROPERTIES

• Acid pKa: 15.299381
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3869038
• LogD (pH = 7.4): 2.3869038
• Log P: 2.3869038
• Molar Refractivity: 58.7247 cm^3
• Polarizability: 23.270973 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.533

Product Information

• Purity: 95%