4-[hydroxy-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,6-bis(trifluoromethyl)benzonitrile

C18H11F6NO4S — CID 176917318

IUPAC4-[hydroxy-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,6-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C(F)(F)F)cc(C(O)C2C(O)c3ccccc3S2(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C18H11F6NO4S/c19-17(20,21)11-5-8(6-12(10(11)7-25)18(22,23)24)14(26)16-15(27)9-3-1-2-4-13(9)30(16,28)29/h1-6,14-16,26-27H
InChIKeySFKHYFFVTZESPW-UHFFFAOYSA-N
MW451.34 g/mol
LogP3.52
Rot. Bonds2

About 4-[hydroxy-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,6-bis(trifluoromethyl)benzonitrile

4-[hydroxy-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,6-bis(trifluoromethyl)benzonitrile (PubChem CID 176917318) has the molecular formula C18H11F6NO4S and a molecular weight of 451.34 g/mol. Its IUPAC name is 4-[hydroxy-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,6-bis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[hydroxy-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,6-bis(trifluoromethyl)benzonitrile
PubChem CID176917318
Molecular FormulaC18H11F6NO4S
Molecular Weight451.34 g/mol
Exact Mass451.03
IUPAC Name4-[hydroxy-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,6-bis(trifluoromethyl)benzonitrile
SMILESN#Cc1c(C(F)(F)F)cc(C(O)C2C(O)c3ccccc3S2(=O)=O)cc1C(F)(F)F
InChIInChI=1S/C18H11F6NO4S/c19-17(20,21)11-5-8(6-12(10(11)7-25)18(22,23)24)14(26)16-15(27)9-3-1-2-4-13(9)30(16,28)29/h1-6,14-16,26-27H
InChIKeySFKHYFFVTZESPW-UHFFFAOYSA-N
XLogP3.52
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 172578584
4-[4-[[4-cyano-3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-5-(trifluoromethyl)-3,4-dihydropyrazol-2-yl]-2,6-dimethylbenzonitrile
CID 174306750
ethane;2-[(2E)-2-ethenyl-1-hydroxypenta-2,4-dienyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol;methanol
CID 177064999
4-formyl-2,6-bis(trifluoromethyl)benzonitrile
CID 134638671
2-[1-hydroxy-1-(3,4,5-trifluorophenyl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 176917310
3-methyl-2,6-diphenyl-5-(trifluoromethyl)benzonitrile
CID 89254564
copper;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile)
CID 166528346
4-(aminomethyl)-2,6-bis(trifluoromethyl)benzonitrile
CID 134623563
(1S)-1-[(1R,2S)-2-[2-(trifluoromethyl)phenyl]cyclopropyl]ethanol
CID 28912537
4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile
CID 171019026
1-(3-methylbutan-2-ylideneamino)-2-oxo-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 91226860
2-cyano-5-methoxy-3-(trifluoromethyl)benzamide
CID 171031275

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,6-bis(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[hydroxy-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,6-bis(trifluoromethyl)benzonitrile (CID 176917318) is 4-[hydroxy-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,6-bis(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[hydroxy-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,6-bis(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[hydroxy-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,6-bis(trifluoromethyl)benzonitrile is N#Cc1c(C(F)(F)F)cc(C(O)C2C(O)c3ccccc3S2(=O)=O)cc1C(F)(F)F.
What is the InChIKey of 4-[hydroxy-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,6-bis(trifluoromethyl)benzonitrile?
The InChIKey is SFKHYFFVTZESPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6NO4S/c19-17(20,21)11-5-8(6-12(10(11)7-25)18(22,23)24)14(26)16-15(27)9-3-1-2-4-13(9)30(16,28)29/h1-6,14-16,26-27H.
What are the key properties of 4-[hydroxy-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,6-bis(trifluoromethyl)benzonitrile?
4-[hydroxy-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,6-bis(trifluoromethyl)benzonitrile has a molecular weight of 451.34 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)methyl]-2,6-bis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 176917318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).