3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene 1,1-dioxide

C22H15F3O3S2 — CID 70000754

IUPAC3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C=C(Sc2ccccc2)c2c(OCc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C22H15F3O3S2/c23-22(24,25)16-11-9-15(10-12-16)13-28-18-7-4-8-20-21(18)19(14-30(20,26)27)29-17-5-2-1-3-6-17/h1-12,14H,13H2
InChIKeyFCTHUBNMLAMXRX-UHFFFAOYSA-N
MW448.49 g/mol
LogP6.16
Rot. Bonds5

About 3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene 1,1-dioxide

3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene 1,1-dioxide (PubChem CID 70000754) has the molecular formula C22H15F3O3S2 and a molecular weight of 448.49 g/mol. Its IUPAC name is 3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene 1,1-dioxide
PubChem CID70000754
Molecular FormulaC22H15F3O3S2
Molecular Weight448.49 g/mol
Exact Mass448.04
IUPAC Name3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)C=C(Sc2ccccc2)c2c(OCc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C22H15F3O3S2/c23-22(24,25)16-11-9-15(10-12-16)13-28-18-7-4-8-20-21(18)19(14-30(20,26)27)29-17-5-2-1-3-6-17/h1-12,14H,13H2
InChIKeyFCTHUBNMLAMXRX-UHFFFAOYSA-N
XLogP6.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene 1,1-dioxide (CID 70000754) is 3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene 1,1-dioxide is O=S1(=O)C=C(Sc2ccccc2)c2c(OCc3ccc(C(F)(F)F)cc3)cccc21.
What is the InChIKey of 3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene 1,1-dioxide?
The InChIKey is FCTHUBNMLAMXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3O3S2/c23-22(24,25)16-11-9-15(10-12-16)13-28-18-7-4-8-20-21(18)19(14-30(20,26)27)29-17-5-2-1-3-6-17/h1-12,14H,13H2.
What are the key properties of 3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene 1,1-dioxide?
3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene 1,1-dioxide has a molecular weight of 448.49 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 70000754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).