2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide

C20H8F6O2S — CID 171383098

IUPAC2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C(c2cc(F)c(F)c(F)c2)=C(c2cc(F)c(F)c(F)c2)c2ccccc21
InChIInChI=1S/C20H8F6O2S/c21-12-5-9(6-13(22)18(12)25)17-11-3-1-2-4-16(11)29(27,28)20(17)10-7-14(23)19(26)15(24)8-10/h1-8H
InChIKeyGAKKSFQCWLGOBF-UHFFFAOYSA-N
MW426.34 g/mol
LogP5.23
Rot. Bonds2

About 2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide

2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide (PubChem CID 171383098) has the molecular formula C20H8F6O2S and a molecular weight of 426.34 g/mol. Its IUPAC name is 2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide
PubChem CID171383098
Molecular FormulaC20H8F6O2S
Molecular Weight426.34 g/mol
Exact Mass426.01
IUPAC Name2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C(c2cc(F)c(F)c(F)c2)=C(c2cc(F)c(F)c(F)c2)c2ccccc21
InChIInChI=1S/C20H8F6O2S/c21-12-5-9(6-13(22)18(12)25)17-11-3-1-2-4-16(11)29(27,28)20(17)10-7-14(23)19(26)15(24)8-10/h1-8H
InChIKeyGAKKSFQCWLGOBF-UHFFFAOYSA-N
XLogP5.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.34
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide 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 2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide (CID 171383098) is 2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide is O=S1(=O)C(c2cc(F)c(F)c(F)c2)=C(c2cc(F)c(F)c(F)c2)c2ccccc21.
What is the InChIKey of 2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide?
The InChIKey is GAKKSFQCWLGOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F6O2S/c21-12-5-9(6-13(22)18(12)25)17-11-3-1-2-4-16(11)29(27,28)20(17)10-7-14(23)19(26)15(24)8-10/h1-8H.
What are the key properties of 2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide?
2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide has a molecular weight of 426.34 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,4,5-trifluorophenyl)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 171383098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).