2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid

C11H7F3O4S — CID 117120117

IUPAC2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid
SMILESO=C(O)CC1=Cc2c(C(F)(F)F)cccc2S1(=O)=O
InChIInChI=1S/C11H7F3O4S/c12-11(13,14)8-2-1-3-9-7(8)4-6(5-10(15)16)19(9,17)18/h1-4H,5H2,(H,15,16)
InChIKeyCLLMXOPWKIRQHT-UHFFFAOYSA-N
MW292.23 g/mol
LogP2.31
Rot. Bonds2

About 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid

2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid (PubChem CID 117120117) has the molecular formula C11H7F3O4S and a molecular weight of 292.23 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid
PubChem CID117120117
Molecular FormulaC11H7F3O4S
Molecular Weight292.23 g/mol
Exact Mass292.00
IUPAC Name2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid
SMILESO=C(O)CC1=Cc2c(C(F)(F)F)cccc2S1(=O)=O
InChIInChI=1S/C11H7F3O4S/c12-11(13,14)8-2-1-3-9-7(8)4-6(5-10(15)16)19(9,17)18/h1-4H,5H2,(H,15,16)
InChIKeyCLLMXOPWKIRQHT-UHFFFAOYSA-N
XLogP2.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117120218
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid
CID 117197272
2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol
CID 117120170
2-[4-(trifluoromethyl)-1H-pyrrol-3-yl]acetic acid
CID 174603225
2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117120154
2-[2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]acetic acid
CID 91659625
2-(1,1-dihydroxy-1-benzothiophen-4-yl)acetic acid
CID 70000080
2-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]acetic acid
CID 68637450
4-fluoro-2-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117172652
2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 134625865
4-[2-fluoro-3-(trifluoromethyl)phenyl]butanoic acid
CID 117378294

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid (CID 117120117) is 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid is O=C(O)CC1=Cc2c(C(F)(F)F)cccc2S1(=O)=O.
What is the InChIKey of 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid?
The InChIKey is CLLMXOPWKIRQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3O4S/c12-11(13,14)8-2-1-3-9-7(8)4-6(5-10(15)16)19(9,17)18/h1-4H,5H2,(H,15,16).
What are the key properties of 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid?
2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid has a molecular weight of 292.23 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid is sourced from PubChem (CID 117120117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).