1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 265563
• Molecular Formular: C11H12O5S2
• Molecular Mass: 288.33998
• Monoisotopic Mass: 288.01261548
• SMILES: S(=O)(=O)(OC1CS(=O)(=O)C=C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C11H12O5S2/c1-9-2-4-11(5-3-9)18(14,15)16-10-6-7-17(12,13)8-10/h2-7,10H,8H2,1H3
• InChIKey: SAYGBRLGVYMXRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl 4-methylbenzenesulfonate
• Synonyms: 1,1-dioxo-2,3-dihydro-1$l^{6}-thiophen-3-yl 4-methylbenzene-1-sulfonate

Database IDs

• MDL Number: MFCD00195966
• PubChem SID: 164321473
• PubChem CID: 561408

CALCULATED PROPERTIES

• Acid pKa: 12.9131775
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.141783
• LogD (pH = 7.4): 1.1417817
• Log P: 1.141783
• Molar Refractivity: 66.6651 cm^3
• Polarizability: 27.580978 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): -0.018

Product Information

• Purity: 95%