6-methanesulfonyl-2,3-dihydro-1H-inden-1-one

• ChemBase ID: 814384
• Molecular Formular: C10H10O3S
• Molecular Mass: 210.2496
• Monoisotopic Mass: 210.03506518
• SMILES: C1C(=O)c2cc(ccc2C1)S(=O)(=O)C
• Canonical SMILES: O=C1CCc2c1cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C10H10O3S/c1-14(12,13)8-4-2-7-3-5-10(11)9(7)6-8/h2,4,6H,3,5H2,1H3
• InChIKey: DSLRGTXLMWQIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonyl-2,3-dihydro-1H-inden-1-one
• IUPAC Traditional name: 6-methanesulfonyl-2,3-dihydroinden-1-one
• Synonyms: 6-(methylsulfonyl)-2,3-dihydro-1H-inden-1-one

Database IDs

• CAS Number: 255895-80-8

CALCULATED PROPERTIES

• Acid pKa: 15.461553
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.67686456
• LogD (pH = 7.4): 0.67686456
• Log P: 0.67686456
• Molar Refractivity: 53.7293 cm^3
• Polarizability: 21.174026 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%