4,5,6,7-tetrafluoro-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-benzofuran

C16H7F7O3S — CID 2740337

IUPAC4,5,6,7-tetrafluoro-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-benzofuran
SMILESO=S(=O)(Cc1cc2c(F)c(F)c(F)c(F)c2o1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H7F7O3S/c17-11-10-5-8(26-15(10)14(20)13(19)12(11)18)6-27(24,25)9-3-1-2-7(4-9)16(21,22)23/h1-5H,6H2
InChIKeyJKMVDUCRAPHQQP-UHFFFAOYSA-N
MW412.28 g/mol
LogP4.98
Rot. Bonds3

About 4,5,6,7-tetrafluoro-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-benzofuran

4,5,6,7-tetrafluoro-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-benzofuran (PubChem CID 2740337) has the molecular formula C16H7F7O3S and a molecular weight of 412.28 g/mol. Its IUPAC name is 4,5,6,7-tetrafluoro-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-benzofuran.

Molecular Properties

Compound Name4,5,6,7-tetrafluoro-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-benzofuran
PubChem CID2740337
Molecular FormulaC16H7F7O3S
Molecular Weight412.28 g/mol
Exact Mass412.00
IUPAC Name4,5,6,7-tetrafluoro-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-benzofuran
SMILESO=S(=O)(Cc1cc2c(F)c(F)c(F)c(F)c2o1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H7F7O3S/c17-11-10-5-8(26-15(10)14(20)13(19)12(11)18)6-27(24,25)9-3-1-2-7(4-9)16(21,22)23/h1-5H,6H2
InChIKeyJKMVDUCRAPHQQP-UHFFFAOYSA-N
XLogP4.98
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.98
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'}

Analyze 4,5,6,7-tetrafluoro-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrafluoro-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-benzofuran?
The IUPAC name of 4,5,6,7-tetrafluoro-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-benzofuran (CID 2740337) is 4,5,6,7-tetrafluoro-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-benzofuran.
What is the SMILES notation for 4,5,6,7-tetrafluoro-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-benzofuran?
The canonical SMILES for 4,5,6,7-tetrafluoro-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-benzofuran is O=S(=O)(Cc1cc2c(F)c(F)c(F)c(F)c2o1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4,5,6,7-tetrafluoro-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-benzofuran?
The InChIKey is JKMVDUCRAPHQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F7O3S/c17-11-10-5-8(26-15(10)14(20)13(19)12(11)18)6-27(24,25)9-3-1-2-7(4-9)16(21,22)23/h1-5H,6H2.
What are the key properties of 4,5,6,7-tetrafluoro-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-benzofuran?
4,5,6,7-tetrafluoro-2-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-benzofuran has a molecular weight of 412.28 g/mol, XLogP of 4.98, 3 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-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-1-benzofuran is sourced from PubChem (CID 2740337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).