[3-fluoro-2-[2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-7-yl]phenyl] acetate

C17H14F4N2O6S2 — CID 163374656

IUPAC[3-fluoro-2-[2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-7-yl]phenyl] acetate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCC(c1c(F)cccc1OC(C)=O)O2
InChIInChI=1S/C17H14F4N2O6S2/c1-8(24)27-11-5-3-4-10(18)13(11)12-7-6-9-14(28-12)22-16(30-2)23-15(9)29-31(25,26)17(19,20)21/h3-5,12H,6-7H2,1-2H3
InChIKeyDPUFLZQAUNHYJG-UHFFFAOYSA-N
MW482.43 g/mol
LogP3.56
Rot. Bonds5

About [3-fluoro-2-[2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-7-yl]phenyl] acetate

[3-fluoro-2-[2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-7-yl]phenyl] acetate (PubChem CID 163374656) has the molecular formula C17H14F4N2O6S2 and a molecular weight of 482.43 g/mol. Its IUPAC name is [3-fluoro-2-[2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-7-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-fluoro-2-[2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-7-yl]phenyl] acetate
PubChem CID163374656
Molecular FormulaC17H14F4N2O6S2
Molecular Weight482.43 g/mol
Exact Mass482.02
IUPAC Name[3-fluoro-2-[2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-7-yl]phenyl] acetate
SMILESCSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCC(c1c(F)cccc1OC(C)=O)O2
InChIInChI=1S/C17H14F4N2O6S2/c1-8(24)27-11-5-3-4-10(18)13(11)12-7-6-9-14(28-12)22-16(30-2)23-15(9)29-31(25,26)17(19,20)21/h3-5,12H,6-7H2,1-2H3
InChIKeyDPUFLZQAUNHYJG-UHFFFAOYSA-N
XLogP3.56
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-[2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-7-yl]phenyl] acetate?
The IUPAC name of [3-fluoro-2-[2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-7-yl]phenyl] acetate (CID 163374656) is [3-fluoro-2-[2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-7-yl]phenyl] acetate.
What is the SMILES notation for [3-fluoro-2-[2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-7-yl]phenyl] acetate?
The canonical SMILES for [3-fluoro-2-[2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-7-yl]phenyl] acetate is CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CCC(c1c(F)cccc1OC(C)=O)O2.
What is the InChIKey of [3-fluoro-2-[2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-7-yl]phenyl] acetate?
The InChIKey is DPUFLZQAUNHYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O6S2/c1-8(24)27-11-5-3-4-10(18)13(11)12-7-6-9-14(28-12)22-16(30-2)23-15(9)29-31(25,26)17(19,20)21/h3-5,12H,6-7H2,1-2H3.
What are the key properties of [3-fluoro-2-[2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-7-yl]phenyl] acetate?
[3-fluoro-2-[2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-7-yl]phenyl] acetate has a molecular weight of 482.43 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-7-yl]phenyl] acetate is sourced from PubChem (CID 163374656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).