7-(methanesulfonylsulfanyl)-4-methyl-2H-chromen-2-one

• ChemBase ID: 174527
• Molecular Formular: C11H10O4S2
• Molecular Mass: 270.3247
• Monoisotopic Mass: 270.0020508
• SMILES: c1c(cc2c(c1)c(cc(=O)o2)C)SS(=O)(=O)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)SS(=O)(=O)C
• InChI: InChI=1S/C11H10O4S2/c1-7-5-11(12)15-10-6-8(3-4-9(7)10)16-17(2,13)14/h3-6H,1-2H3
• InChIKey: GYNPNNCFCBNXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(methanesulfonylsulfanyl)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(methanesulfonylsulfanyl)-4-methylchromen-2-one
• Synonyms: Methanesulfonothioic Acid S-(4-Methyl-2-oxo-2H-1-benzopyran-7-yl) Ester; 4-Methylumbelliferyl Methanethiosulfonate

Database IDs

• CAS Number: 1076198-63-4
• PubChem SID: 164230437
• PubChem CID: 29984775

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6596085
• LogD (pH = 7.4): 1.6596085
• Log P: 1.6596085
• Molar Refractivity: 64.9696 cm^3
• Polarizability: 26.67368 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Off-White Solid
• Melting Point: 174-176°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M334760

Fluorecent thiol derivative.