ethyl 1,1-dioxo-1-benzothiophene-4-carboxylate

C11H10O4S — CID 22092410

IUPACethyl 1,1-dioxo-1-benzothiophene-4-carboxylate
SMILESCCOC(=O)c1cccc2c1C=CS2(=O)=O
InChIInChI=1S/C11H10O4S/c1-2-15-11(12)9-4-3-5-10-8(9)6-7-16(10,13)14/h3-7H,2H2,1H3
InChIKeyCERURLSBPVKSPG-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.62
Rot. Bonds2

About ethyl 1,1-dioxo-1-benzothiophene-4-carboxylate

ethyl 1,1-dioxo-1-benzothiophene-4-carboxylate (PubChem CID 22092410) has the molecular formula C11H10O4S and a molecular weight of 238.26 g/mol. Its IUPAC name is ethyl 1,1-dioxo-1-benzothiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,1-dioxo-1-benzothiophene-4-carboxylate
PubChem CID22092410
Molecular FormulaC11H10O4S
Molecular Weight238.26 g/mol
Exact Mass238.03
IUPAC Nameethyl 1,1-dioxo-1-benzothiophene-4-carboxylate
SMILESCCOC(=O)c1cccc2c1C=CS2(=O)=O
InChIInChI=1S/C11H10O4S/c1-2-15-11(12)9-4-3-5-10-8(9)6-7-16(10,13)14/h3-7H,2H2,1H3
InChIKeyCERURLSBPVKSPG-UHFFFAOYSA-N
XLogP1.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 54287317
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ethyl 2,3-difluorobenzoate
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diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
diethyl phenazine-1,6-dicarboxylate
CID 71514835

Frequently Asked Questions

What is the IUPAC name of ethyl 1,1-dioxo-1-benzothiophene-4-carboxylate?
The IUPAC name of ethyl 1,1-dioxo-1-benzothiophene-4-carboxylate (CID 22092410) is ethyl 1,1-dioxo-1-benzothiophene-4-carboxylate.
What is the SMILES notation for ethyl 1,1-dioxo-1-benzothiophene-4-carboxylate?
The canonical SMILES for ethyl 1,1-dioxo-1-benzothiophene-4-carboxylate is CCOC(=O)c1cccc2c1C=CS2(=O)=O.
What is the InChIKey of ethyl 1,1-dioxo-1-benzothiophene-4-carboxylate?
The InChIKey is CERURLSBPVKSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4S/c1-2-15-11(12)9-4-3-5-10-8(9)6-7-16(10,13)14/h3-7H,2H2,1H3.
What are the key properties of ethyl 1,1-dioxo-1-benzothiophene-4-carboxylate?
ethyl 1,1-dioxo-1-benzothiophene-4-carboxylate has a molecular weight of 238.26 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1-dioxo-1-benzothiophene-4-carboxylate is sourced from PubChem (CID 22092410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).