ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate

C15H15F2NO5S — CID 54435500

IUPACethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate
SMILESCCOC(=O)C(c1cc(O)n(-c2cc(F)cc(F)c2)c1O)S(C)=O
InChIInChI=1S/C15H15F2NO5S/c1-3-23-15(21)13(24(2)22)11-7-12(19)18(14(11)20)10-5-8(16)4-9(17)6-10/h4-7,13,19-20H,3H2,1-2H3
InChIKeyWKLDFYVFTMMXIW-UHFFFAOYSA-N
MW359.35 g/mol
LogP2.15
Rot. Bonds5

About ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate

ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate (PubChem CID 54435500) has the molecular formula C15H15F2NO5S and a molecular weight of 359.35 g/mol. Its IUPAC name is ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate
PubChem CID54435500
Molecular FormulaC15H15F2NO5S
Molecular Weight359.35 g/mol
Exact Mass359.06
IUPAC Nameethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate
SMILESCCOC(=O)C(c1cc(O)n(-c2cc(F)cc(F)c2)c1O)S(C)=O
InChIInChI=1S/C15H15F2NO5S/c1-3-23-15(21)13(24(2)22)11-7-12(19)18(14(11)20)10-5-8(16)4-9(17)6-10/h4-7,13,19-20H,3H2,1-2H3
InChIKeyWKLDFYVFTMMXIW-UHFFFAOYSA-N
XLogP2.15
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate?
The IUPAC name of ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate (CID 54435500) is ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate.
What is the SMILES notation for ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate?
The canonical SMILES for ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate is CCOC(=O)C(c1cc(O)n(-c2cc(F)cc(F)c2)c1O)S(C)=O.
What is the InChIKey of ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate?
The InChIKey is WKLDFYVFTMMXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO5S/c1-3-23-15(21)13(24(2)22)11-7-12(19)18(14(11)20)10-5-8(16)4-9(17)6-10/h4-7,13,19-20H,3H2,1-2H3.
What are the key properties of ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate?
ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate has a molecular weight of 359.35 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3,5-difluorophenyl)-2,5-dihydroxypyrrol-3-yl]-2-methylsulfinylacetate is sourced from PubChem (CID 54435500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).