1,1-dioxo-7-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde

C10H5F3O3S — CID 117196490

IUPAC1,1-dioxo-7-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde
SMILESO=CC1=Cc2cccc(C(F)(F)F)c2S1(=O)=O
InChIInChI=1S/C10H5F3O3S/c11-10(12,13)8-3-1-2-6-4-7(5-14)17(15,16)9(6)8/h1-5H
InChIKeyMZOAOCDIEUIGHZ-UHFFFAOYSA-N
MW262.21 g/mol
LogP2.03
Rot. Bonds1

About 1,1-dioxo-7-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde

1,1-dioxo-7-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde (PubChem CID 117196490) has the molecular formula C10H5F3O3S and a molecular weight of 262.21 g/mol. Its IUPAC name is 1,1-dioxo-7-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name1,1-dioxo-7-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde
PubChem CID117196490
Molecular FormulaC10H5F3O3S
Molecular Weight262.21 g/mol
Exact Mass261.99
IUPAC Name1,1-dioxo-7-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde
SMILESO=CC1=Cc2cccc(C(F)(F)F)c2S1(=O)=O
InChIInChI=1S/C10H5F3O3S/c11-10(12,13)8-3-1-2-6-4-7(5-14)17(15,16)9(6)8/h1-5H
InChIKeyMZOAOCDIEUIGHZ-UHFFFAOYSA-N
XLogP2.03
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone
CID 117196491
2-methyl-4-(trifluoromethyl)-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
CID 166929005
2-amino-3-(trifluoromethyl)benzaldehyde
CID 86701174
1,1-dioxo-7-(trifluoromethyl)-1,2-benzothiazol-3-one
CID 70052054
8-(trifluoromethyl)-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 115094955
3-[2-hydroxy-6-(trifluoromethyl)phenyl]butanal
CID 117335856
2,6-bis(trifluoromethyl)benzoate
CID 6927052
2,6-bis(trifluoromethyl)benzoate;copper(1+)
CID 118193497
2-[1,1-dioxo-7-(trifluoromethyl)-1-benzothiophen-3-yl]acetic acid
CID 117197272
4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one
CID 67715240
2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid
CID 117120117
2-[[2-(trifluoromethyl)phenyl]methyl]benzaldehyde
CID 54199632

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-7-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 1,1-dioxo-7-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde (CID 117196490) is 1,1-dioxo-7-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 1,1-dioxo-7-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 1,1-dioxo-7-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde is O=CC1=Cc2cccc(C(F)(F)F)c2S1(=O)=O.
What is the InChIKey of 1,1-dioxo-7-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde?
The InChIKey is MZOAOCDIEUIGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3O3S/c11-10(12,13)8-3-1-2-6-4-7(5-14)17(15,16)9(6)8/h1-5H.
What are the key properties of 1,1-dioxo-7-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde?
1,1-dioxo-7-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde has a molecular weight of 262.21 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-7-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 117196490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).