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

C17H11F4NO5S — CID 2781498

IUPACethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfinylmethyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)c2cccc[n+]2[O-])oc2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C17H11F4NO5S/c1-2-26-17(23)10-8(7-28(25)9-5-3-4-6-22(9)24)27-16-11(10)12(18)13(19)14(20)15(16)21/h3-6H,2,7H2,1H3
InChIKeyXKLORINYMQPPGB-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.11
Rot. Bonds5

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

ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfinylmethyl]-1-benzofuran-3-carboxylate (PubChem CID 2781498) has the molecular formula C17H11F4NO5S and a molecular weight of 417.34 g/mol. Its IUPAC name is ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfinylmethyl]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfinylmethyl]-1-benzofuran-3-carboxylate
PubChem CID2781498
Molecular FormulaC17H11F4NO5S
Molecular Weight417.34 g/mol
Exact Mass417.03
IUPAC Nameethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfinylmethyl]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CS(=O)c2cccc[n+]2[O-])oc2c(F)c(F)c(F)c(F)c12
InChIInChI=1S/C17H11F4NO5S/c1-2-26-17(23)10-8(7-28(25)9-5-3-4-6-22(9)24)27-16-11(10)12(18)13(19)14(20)15(16)21/h3-6H,2,7H2,1H3
InChIKeyXKLORINYMQPPGB-UHFFFAOYSA-N
XLogP3.11
TPSA83.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.11
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'}

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

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Related Compounds

ethyl 5,6,7,8-tetrafluoro-2-methyl-4-oxochromene-3-carboxylate
CID 660935
ethyl 4-amino-6-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 51174013
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2-(1-oxidopyridin-1-ium-2-yl)propanoate
CID 67356913
ethyl 7-fluoro-2-methyl-1-benzofuran-3-carboxylate
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ethyl 2-chloro-3,6-difluorobenzoate
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CID 2761174
ethyl 2-bromo-6-fluoro-3-hydroxybenzoate
CID 130800843
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 4-(2-fluoroanilino)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboxylate
CID 25109868
1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate
CID 146424255

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfinylmethyl]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfinylmethyl]-1-benzofuran-3-carboxylate (CID 2781498) is ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfinylmethyl]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfinylmethyl]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfinylmethyl]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(CS(=O)c2cccc[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)sulfinylmethyl]-1-benzofuran-3-carboxylate?
The InChIKey is XKLORINYMQPPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NO5S/c1-2-26-17(23)10-8(7-28(25)9-5-3-4-6-22(9)24)27-16-11(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)sulfinylmethyl]-1-benzofuran-3-carboxylate?
ethyl 4,5,6,7-tetrafluoro-2-[(1-oxidopyridin-1-ium-2-yl)sulfinylmethyl]-1-benzofuran-3-carboxylate has a molecular weight of 417.34 g/mol, XLogP of 3.11, 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)sulfinylmethyl]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2781498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).