ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate

C17H11F4NO4S — CID 2781494

IUPACethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CSc2cccc[n+]2[O-])oc2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C17H11F4NO4S/c1-2-25-17(23)10-8(7-27-9-5-3-4-6-22(9)24)26-16-11(10)12(18)13(19)14(20)15(16)21/h3-6H,2,7H2,1H3
InChIKeyNXWIXEOJLGTJGQ-UHFFFAOYSA-N
MW401.34 g/mol
LogP4.09
Rot. Bonds5

About ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate

ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate (PubChem CID 2781494) has the molecular formula C17H11F4NO4S and a molecular weight of 401.34 g/mol. Its IUPAC name is ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate
PubChem CID2781494
Molecular FormulaC17H11F4NO4S
Molecular Weight401.34 g/mol
Exact Mass401.03
IUPAC Nameethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CSc2cccc[n+]2[O-])oc2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C17H11F4NO4S/c1-2-25-17(23)10-8(7-27-9-5-3-4-6-22(9)24)26-16-11(10)12(18)13(19)14(20)15(16)21/h3-6H,2,7H2,1H3
InChIKeyNXWIXEOJLGTJGQ-UHFFFAOYSA-N
XLogP4.09
TPSA66.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate (CID 2781494) is ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(CSc2cccc[n+]2[O-])oc2c(F)c(F)c(F)c(F)c12.
What is the InChIKey of ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate?
The InChIKey is NXWIXEOJLGTJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NO4S/c1-2-25-17(23)10-8(7-27-9-5-3-4-6-22(9)24)26-16-11(10)12(18)13(19)14(20)15(16)21/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate?
ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate has a molecular weight of 401.34 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2781494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).