methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate

C22H19FO5S — CID 71708283

IUPACmethyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1oc(CSc2ccccc2F)cc(=O)c1O
InChIInChI=1S/C22H19FO5S/c1-27-20(25)12-16(14-7-3-2-4-8-14)22-21(26)18(24)11-15(28-22)13-29-19-10-6-5-9-17(19)23/h2-11,16,26H,12-13H2,1H3
InChIKeyKDFWVHKFLUNJIS-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.47
Rot. Bonds7

About methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate

methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate (PubChem CID 71708283) has the molecular formula C22H19FO5S and a molecular weight of 414.45 g/mol. Its IUPAC name is methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate
PubChem CID71708283
Molecular FormulaC22H19FO5S
Molecular Weight414.45 g/mol
Exact Mass414.09
IUPAC Namemethyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1oc(CSc2ccccc2F)cc(=O)c1O
InChIInChI=1S/C22H19FO5S/c1-27-20(25)12-16(14-7-3-2-4-8-14)22-21(26)18(24)11-15(28-22)13-29-19-10-6-5-9-17(19)23/h2-11,16,26H,12-13H2,1H3
InChIKeyKDFWVHKFLUNJIS-UHFFFAOYSA-N
XLogP4.47
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate?
The IUPAC name of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate (CID 71708283) is methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate is COC(=O)CC(c1ccccc1)c1oc(CSc2ccccc2F)cc(=O)c1O.
What is the InChIKey of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate?
The InChIKey is KDFWVHKFLUNJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO5S/c1-27-20(25)12-16(14-7-3-2-4-8-14)22-21(26)18(24)11-15(28-22)13-29-19-10-6-5-9-17(19)23/h2-11,16,26H,12-13H2,1H3.
What are the key properties of methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate?
methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate has a molecular weight of 414.45 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(2-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-phenylpropanoate is sourced from PubChem (CID 71708283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).