1,1-dioxo-1λ6-thiolan-3-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 265565
• Molecular Formular: C11H14O5S2
• Molecular Mass: 290.35586
• Monoisotopic Mass: 290.02826555
• SMILES: S(=O)(=O)(OC1CS(=O)(=O)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H14O5S2/c1-9-2-4-11(5-3-9)18(14,15)16-10-6-7-17(12,13)8-10/h2-5,10H,6-8H2,1H3
• InChIKey: HPFWDJBLUMEKKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1λ^6-thiolan-3-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1,1-dioxo-1λ^6-thiolan-3-yl 4-methylbenzenesulfonate
• Synonyms: 1,1-dioxo-1$l^{6}-thiolan-3-yl 4-methylbenzene-1-sulfonate

Database IDs

• MDL Number: MFCD00434940
• PubChem SID: 164321475
• PubChem CID: 3113012

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.82561827
• LogD (pH = 7.4): 0.82561827
• Log P: 0.82561827
• Molar Refractivity: 66.755 cm^3
• Polarizability: 27.83087 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 0.158

Product Information

• Purity: 95%