4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran

C16H10F4O2S — CID 2740333

IUPAC4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran
SMILESCOc1ccc(SCc2cc3c(F)c(F)c(F)c(F)c3o2)cc1
InChIInChI=1S/C16H10F4O2S/c1-21-8-2-4-10(5-3-8)23-7-9-6-11-12(17)13(18)14(19)15(20)16(11)22-9/h2-6H,7H2,1H3
InChIKeyCJXUGSARFFVHAA-UHFFFAOYSA-N
MW342.31 g/mol
LogP5.29
Rot. Bonds4

About 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran

4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran (PubChem CID 2740333) has the molecular formula C16H10F4O2S and a molecular weight of 342.31 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran
PubChem CID2740333
Molecular FormulaC16H10F4O2S
Molecular Weight342.31 g/mol
Exact Mass342.03
IUPAC Name4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran
SMILESCOc1ccc(SCc2cc3c(F)c(F)c(F)c(F)c3o2)cc1
InChIInChI=1S/C16H10F4O2S/c1-21-8-2-4-10(5-3-8)23-7-9-6-11-12(17)13(18)14(19)15(20)16(11)22-9/h2-6H,7H2,1H3
InChIKeyCJXUGSARFFVHAA-UHFFFAOYSA-N
XLogP5.29
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.31
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran?
The IUPAC name of 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran (CID 2740333) is 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran.
What is the SMILES notation for 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran?
The canonical SMILES for 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran is COc1ccc(SCc2cc3c(F)c(F)c(F)c(F)c3o2)cc1.
What is the InChIKey of 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran?
The InChIKey is CJXUGSARFFVHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4O2S/c1-21-8-2-4-10(5-3-8)23-7-9-6-11-12(17)13(18)14(19)15(20)16(11)22-9/h2-6H,7H2,1H3.
What are the key properties of 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran?
4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran has a molecular weight of 342.31 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrafluoro-2-[(4-methoxyphenyl)sulfanylmethyl]-1-benzofuran is sourced from PubChem (CID 2740333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).