5-fluoro-1-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 240548
• Molecular Formular: C10H6F2N2O4S
• Molecular Mass: 288.2274464
• Monoisotopic Mass: 288.00163412
• SMILES: n1(S(=O)(=O)c2ccc(cc2)F)c(=O)[nH]c(=O)c(c1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)n1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H6F2N2O4S/c11-6-1-3-7(4-2-6)19(17,18)14-5-8(12)9(15)13-10(14)16/h1-5H,(H,13,15,16)
• InChIKey: PISOOARDNWUYDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-fluoro-1-(4-fluorobenzenesulfonyl)-3H-pyrimidine-2,4-dione
• Synonyms: 5-fluoro-1-[(4-fluorophenyl)sulfonyl]pyrimidine-2,4(1H,3H)-dione

Database IDs

• MDL Number: MFCD06362466
• PubChem SID: 164296458
• PubChem CID: 2546199

CALCULATED PROPERTIES

• Acid pKa: 7.0635433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0734572
• LogD (pH = 7.4): 0.5945862
• Log P: 1.0850271
• Molar Refractivity: 59.7045 cm^3
• Polarizability: 23.083593 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.117

Product Information

• Purity: 95%