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

C22H17F3O3S2 — CID 70000752

IUPAC1,1-dihydroxy-3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene
SMILESOS1(O)C=C(Sc2ccccc2)c2c(OCc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C22H17F3O3S2/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/h1-12,14,26-27H,13H2
InChIKeyYQHKRZLXMLWXID-UHFFFAOYSA-N
MW450.50 g/mol
LogP7.50
Rot. Bonds5

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

1,1-dihydroxy-3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene (PubChem CID 70000752) has the molecular formula C22H17F3O3S2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 1,1-dihydroxy-3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene.

Molecular Properties

Compound Name1,1-dihydroxy-3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene
PubChem CID70000752
Molecular FormulaC22H17F3O3S2
Molecular Weight450.50 g/mol
Exact Mass450.06
IUPAC Name1,1-dihydroxy-3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene
SMILESOS1(O)C=C(Sc2ccccc2)c2c(OCc3ccc(C(F)(F)F)cc3)cccc21
InChIInChI=1S/C22H17F3O3S2/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/h1-12,14,26-27H,13H2
InChIKeyYQHKRZLXMLWXID-UHFFFAOYSA-N
XLogP7.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxy-3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene?
The IUPAC name of 1,1-dihydroxy-3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene (CID 70000752) is 1,1-dihydroxy-3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene.
What is the SMILES notation for 1,1-dihydroxy-3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene?
The canonical SMILES for 1,1-dihydroxy-3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene is OS1(O)C=C(Sc2ccccc2)c2c(OCc3ccc(C(F)(F)F)cc3)cccc21.
What is the InChIKey of 1,1-dihydroxy-3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene?
The InChIKey is YQHKRZLXMLWXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O3S2/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/h1-12,14,26-27H,13H2.
What are the key properties of 1,1-dihydroxy-3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene?
1,1-dihydroxy-3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene has a molecular weight of 450.50 g/mol, XLogP of 7.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxy-3-phenylsulfanyl-4-[[4-(trifluoromethyl)phenyl]methoxy]-1-benzothiophene is sourced from PubChem (CID 70000752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).