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

• ChemBase ID: 255160
• Molecular Formular: C9H7ClO3S
• Molecular Mass: 230.66808
• Monoisotopic Mass: 229.98044276
• SMILES: S(=O)(=O)(c1cc2c(C(=O)CC2)cc1)Cl
• Canonical SMILES: O=C1CCc2c1ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7ClO3S/c10-14(12,13)7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
• InChIKey: NJSUBYHQKUOESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971459
• PubChem SID: 164311070
• PubChem CID: 14815961

CALCULATED PROPERTIES

• Acid pKa: 15.374468
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7828591
• LogD (pH = 7.4): 1.782859
• Log P: 1.7828591
• Molar Refractivity: 53.9199 cm^3
• Polarizability: 21.285986 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): -0.256

Product Information

• Purity: 95%