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

• ChemBase ID: 241042
• Molecular Formular: C11H11ClO3S
• Molecular Mass: 258.72124
• Monoisotopic Mass: 258.01174289
• SMILES: S(=O)(=O)(c1cc2c(C(CC2=O)(C)C)cc1)Cl
• Canonical SMILES: O=C1CC(c2c1cc(cc2)S(=O)(=O)Cl)(C)C
• InChI: InChI=1S/C11H11ClO3S/c1-11(2)6-10(13)8-5-7(16(12,14)15)3-4-9(8)11/h3-5H,6H2,1-2H3
• InChIKey: GFMLQEKFHGEHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578464
• PubChem SID: 164296952
• PubChem CID: 71756695

CALCULATED PROPERTIES

• Acid pKa: 16.403309
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3699253
• LogD (pH = 7.4): 2.3699253
• Log P: 2.3699253
• Molar Refractivity: 62.9436 cm^3
• Polarizability: 24.934795 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.782

Product Information

• Purity: 95%