5-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile

C14H11F4NO4S — CID 118183863

IUPAC5-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile
SMILESCC1(O)c2c(ccc(OC3CC(F)(F)C3)c2C#N)S(=O)(=O)C1(F)F
InChIInChI=1S/C14H11F4NO4S/c1-12(20)11-8(6-19)9(23-7-4-13(15,16)5-7)2-3-10(11)24(21,22)14(12,17)18/h2-3,7,20H,4-5H2,1H3
InChIKeyLCBGPDNWVCQDOD-UHFFFAOYSA-N
MW365.30 g/mol
LogP2.32
Rot. Bonds2

About 5-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile

5-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile (PubChem CID 118183863) has the molecular formula C14H11F4NO4S and a molecular weight of 365.30 g/mol. Its IUPAC name is 5-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name5-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile
PubChem CID118183863
Molecular FormulaC14H11F4NO4S
Molecular Weight365.30 g/mol
Exact Mass365.03
IUPAC Name5-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile
SMILESCC1(O)c2c(ccc(OC3CC(F)(F)C3)c2C#N)S(=O)(=O)C1(F)F
InChIInChI=1S/C14H11F4NO4S/c1-12(20)11-8(6-19)9(23-7-4-13(15,16)5-7)2-3-10(11)24(21,22)14(12,17)18/h2-3,7,20H,4-5H2,1H3
InChIKeyLCBGPDNWVCQDOD-UHFFFAOYSA-N
XLogP2.32
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile?
The IUPAC name of 5-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile (CID 118183863) is 5-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 5-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 5-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile is CC1(O)c2c(ccc(OC3CC(F)(F)C3)c2C#N)S(=O)(=O)C1(F)F.
What is the InChIKey of 5-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile?
The InChIKey is LCBGPDNWVCQDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4NO4S/c1-12(20)11-8(6-19)9(23-7-4-13(15,16)5-7)2-3-10(11)24(21,22)14(12,17)18/h2-3,7,20H,4-5H2,1H3.
What are the key properties of 5-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile?
5-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile has a molecular weight of 365.30 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 118183863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).