5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-1,1-dioxo-4-(trifluoromethyl)-3H-1-benzothiophen-3-ol

C15H7ClF6O4S — CID 118183719

IUPAC5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-1,1-dioxo-4-(trifluoromethyl)-3H-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)(F)F)c2C(O)C1(F)F
InChIInChI=1S/C15H7ClF6O4S/c16-6-3-7(17)5-8(4-6)26-9-1-2-10-11(12(9)14(18,19)20)13(23)15(21,22)27(10,24)25/h1-5,13,23H
InChIKeyCJALQIMLCKESQF-UHFFFAOYSA-N
MW432.73 g/mol
LogP4.70
Rot. Bonds2

About 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-1,1-dioxo-4-(trifluoromethyl)-3H-1-benzothiophen-3-ol

5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-1,1-dioxo-4-(trifluoromethyl)-3H-1-benzothiophen-3-ol (PubChem CID 118183719) has the molecular formula C15H7ClF6O4S and a molecular weight of 432.73 g/mol. Its IUPAC name is 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-1,1-dioxo-4-(trifluoromethyl)-3H-1-benzothiophen-3-ol.

Molecular Properties

Compound Name5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-1,1-dioxo-4-(trifluoromethyl)-3H-1-benzothiophen-3-ol
PubChem CID118183719
Molecular FormulaC15H7ClF6O4S
Molecular Weight432.73 g/mol
Exact Mass431.97
IUPAC Name5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-1,1-dioxo-4-(trifluoromethyl)-3H-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)(F)F)c2C(O)C1(F)F
InChIInChI=1S/C15H7ClF6O4S/c16-6-3-7(17)5-8(4-6)26-9-1-2-10-11(12(9)14(18,19)20)13(23)15(21,22)27(10,24)25/h1-5,13,23H
InChIKeyCJALQIMLCKESQF-UHFFFAOYSA-N
XLogP4.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.73
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-1,1-dioxo-4-(trifluoromethyl)-3H-1-benzothiophen-3-ol?
The IUPAC name of 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-1,1-dioxo-4-(trifluoromethyl)-3H-1-benzothiophen-3-ol (CID 118183719) is 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-1,1-dioxo-4-(trifluoromethyl)-3H-1-benzothiophen-3-ol.
What is the SMILES notation for 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-1,1-dioxo-4-(trifluoromethyl)-3H-1-benzothiophen-3-ol?
The canonical SMILES for 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-1,1-dioxo-4-(trifluoromethyl)-3H-1-benzothiophen-3-ol is O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)(F)F)c2C(O)C1(F)F.
What is the InChIKey of 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-1,1-dioxo-4-(trifluoromethyl)-3H-1-benzothiophen-3-ol?
The InChIKey is CJALQIMLCKESQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF6O4S/c16-6-3-7(17)5-8(4-6)26-9-1-2-10-11(12(9)14(18,19)20)13(23)15(21,22)27(10,24)25/h1-5,13,23H.
What are the key properties of 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-1,1-dioxo-4-(trifluoromethyl)-3H-1-benzothiophen-3-ol?
5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-1,1-dioxo-4-(trifluoromethyl)-3H-1-benzothiophen-3-ol has a molecular weight of 432.73 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-1,1-dioxo-4-(trifluoromethyl)-3H-1-benzothiophen-3-ol is sourced from PubChem (CID 118183719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).