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

C15H8ClF5O4S — CID 118165096

IUPAC5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)F)c2C(O)C1(F)F
InChIInChI=1S/C15H8ClF5O4S/c16-6-3-7(17)5-8(4-6)25-9-1-2-10-12(11(9)14(18)19)13(22)15(20,21)26(10,23)24/h1-5,13-14,22H
InChIKeyFPHUPMAOUFPYAY-UHFFFAOYSA-N
MW414.74 g/mol
LogP4.62
Rot. Bonds3

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

5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol (PubChem CID 118165096) has the molecular formula C15H8ClF5O4S and a molecular weight of 414.74 g/mol. Its IUPAC name is 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol.

Molecular Properties

Compound Name5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol
PubChem CID118165096
Molecular FormulaC15H8ClF5O4S
Molecular Weight414.74 g/mol
Exact Mass413.98
IUPAC Name5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)F)c2C(O)C1(F)F
InChIInChI=1S/C15H8ClF5O4S/c16-6-3-7(17)5-8(4-6)25-9-1-2-10-12(11(9)14(18)19)13(22)15(20,21)26(10,23)24/h1-5,13-14,22H
InChIKeyFPHUPMAOUFPYAY-UHFFFAOYSA-N
XLogP4.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.74
LogP ≤ 54.62
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)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol?
The IUPAC name of 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol (CID 118165096) is 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol.
What is the SMILES notation for 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol?
The canonical SMILES for 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol is O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)F)c2C(O)C1(F)F.
What is the InChIKey of 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol?
The InChIKey is FPHUPMAOUFPYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF5O4S/c16-6-3-7(17)5-8(4-6)25-9-1-2-10-12(11(9)14(18)19)13(22)15(20,21)26(10,23)24/h1-5,13-14,22H.
What are the key properties of 5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol?
5-(3-chloro-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol has a molecular weight of 414.74 g/mol, XLogP of 4.62, 3 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)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol is sourced from PubChem (CID 118165096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).