3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]benzonitrile

C16H9F4NO4S — CID 118183664

IUPAC3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]benzonitrile
SMILESN#Cc1cccc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(F)(F)S3(=O)=O)c1
InChIInChI=1S/C16H9F4NO4S/c17-15(18)12-10(25-9-3-1-2-8(6-9)7-21)4-5-11-13(12)14(22)16(19,20)26(11,23)24/h1-6,14-15,22H/t14-/m1/s1
InChIKeyUKEPXPYEQMEPOD-CQSZACIVSA-N
MW387.31 g/mol
LogP3.70
Rot. Bonds3

About 3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]benzonitrile

3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]benzonitrile (PubChem CID 118183664) has the molecular formula C16H9F4NO4S and a molecular weight of 387.31 g/mol. Its IUPAC name is 3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]benzonitrile
PubChem CID118183664
Molecular FormulaC16H9F4NO4S
Molecular Weight387.31 g/mol
Exact Mass387.02
IUPAC Name3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]benzonitrile
SMILESN#Cc1cccc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(F)(F)S3(=O)=O)c1
InChIInChI=1S/C16H9F4NO4S/c17-15(18)12-10(25-9-3-1-2-8(6-9)7-21)4-5-11-13(12)14(22)16(19,20)26(11,23)24/h1-6,14-15,22H/t14-/m1/s1
InChIKeyUKEPXPYEQMEPOD-CQSZACIVSA-N
XLogP3.70
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]benzonitrile?
The IUPAC name of 3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]benzonitrile (CID 118183664) is 3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]benzonitrile.
What is the SMILES notation for 3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]benzonitrile?
The canonical SMILES for 3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]benzonitrile is N#Cc1cccc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(F)(F)S3(=O)=O)c1.
What is the InChIKey of 3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]benzonitrile?
The InChIKey is UKEPXPYEQMEPOD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H9F4NO4S/c17-15(18)12-10(25-9-3-1-2-8(6-9)7-21)4-5-11-13(12)14(22)16(19,20)26(11,23)24/h1-6,14-15,22H/t14-/m1/s1.
What are the key properties of 3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]benzonitrile?
3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]benzonitrile has a molecular weight of 387.31 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-4-(difluoromethyl)-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]oxy]benzonitrile is sourced from PubChem (CID 118183664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).