2-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethane-1-sulfonyl fluoride

• ChemBase ID: 252043
• Molecular Formular: C8H7FN2O3S2
• Molecular Mass: 262.2811832
• Monoisotopic Mass: 261.98821231
• SMILES: c12c(=O)n(cnc1scc2)CCS(=O)(=O)F
• Canonical SMILES: O=c1n(CCS(=O)(=O)F)cnc2c1ccs2
• InChI: InChI=1S/C8H7FN2O3S2/c9-16(13,14)4-2-11-5-10-7-6(8(11)12)1-3-15-7/h1,3,5H,2,4H2
• InChIKey: RDQUDPQNZYYJOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethane-1-sulfonyl fluoride
• IUPAC Traditional name: 2-{4-oxothieno[2,3-d]pyrimidin-3-yl}ethanesulfonyl fluoride
• Synonyms: 2-(4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)ethanesulfonyl fluoride

Database IDs

• MDL Number: MFCD07850233
• PubChem SID: 164307953
• PubChem CID: 16227078

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.392417
• LogD (pH = 7.4): 0.39294678
• Log P: 0.39295354
• Molar Refractivity: 57.6848 cm^3
• Polarizability: 21.591948 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.411

Product Information

• Purity: 95%