5-[(5-chloro-3-pyridinyl)oxy]-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-1-benzothiophen-3-one

C14H6ClF4NO4S — CID 121269838

IUPAC5-[(5-chloro-3-pyridinyl)oxy]-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-1-benzothiophen-3-one
SMILESO=C1c2c(ccc(Oc3cncc(Cl)c3)c2C(F)F)S(=O)(=O)C1(F)F
InChIInChI=1S/C14H6ClF4NO4S/c15-6-3-7(5-20-4-6)24-8-1-2-9-11(10(8)13(16)17)12(21)14(18,19)25(9,22)23/h1-5,13H
InChIKeyOVAPRINVAAUSKS-UHFFFAOYSA-N
MW395.72 g/mol
LogP4.03
Rot. Bonds3

About 5-[(5-chloro-3-pyridinyl)oxy]-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-1-benzothiophen-3-one

5-[(5-chloro-3-pyridinyl)oxy]-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-1-benzothiophen-3-one (PubChem CID 121269838) has the molecular formula C14H6ClF4NO4S and a molecular weight of 395.72 g/mol. Its IUPAC name is 5-[(5-chloro-3-pyridinyl)oxy]-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-1-benzothiophen-3-one.

Molecular Properties

Compound Name5-[(5-chloro-3-pyridinyl)oxy]-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-1-benzothiophen-3-one
PubChem CID121269838
Molecular FormulaC14H6ClF4NO4S
Molecular Weight395.72 g/mol
Exact Mass394.96
IUPAC Name5-[(5-chloro-3-pyridinyl)oxy]-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-1-benzothiophen-3-one
SMILESO=C1c2c(ccc(Oc3cncc(Cl)c3)c2C(F)F)S(=O)(=O)C1(F)F
InChIInChI=1S/C14H6ClF4NO4S/c15-6-3-7(5-20-4-6)24-8-1-2-9-11(10(8)13(16)17)12(21)14(18,19)25(9,22)23/h1-5,13H
InChIKeyOVAPRINVAAUSKS-UHFFFAOYSA-N
XLogP4.03
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.72
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-3-pyridinyl)oxy]-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-1-benzothiophen-3-one?
The IUPAC name of 5-[(5-chloro-3-pyridinyl)oxy]-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-1-benzothiophen-3-one (CID 121269838) is 5-[(5-chloro-3-pyridinyl)oxy]-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-1-benzothiophen-3-one.
What is the SMILES notation for 5-[(5-chloro-3-pyridinyl)oxy]-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-1-benzothiophen-3-one?
The canonical SMILES for 5-[(5-chloro-3-pyridinyl)oxy]-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-1-benzothiophen-3-one is O=C1c2c(ccc(Oc3cncc(Cl)c3)c2C(F)F)S(=O)(=O)C1(F)F.
What is the InChIKey of 5-[(5-chloro-3-pyridinyl)oxy]-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-1-benzothiophen-3-one?
The InChIKey is OVAPRINVAAUSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClF4NO4S/c15-6-3-7(5-20-4-6)24-8-1-2-9-11(10(8)13(16)17)12(21)14(18,19)25(9,22)23/h1-5,13H.
What are the key properties of 5-[(5-chloro-3-pyridinyl)oxy]-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-1-benzothiophen-3-one?
5-[(5-chloro-3-pyridinyl)oxy]-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-1-benzothiophen-3-one has a molecular weight of 395.72 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-3-pyridinyl)oxy]-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-1-benzothiophen-3-one is sourced from PubChem (CID 121269838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).