3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid

C11H9BrO4S — CID 117120218

IUPAC3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
SMILESO=C(O)CCC1=Cc2c(Br)cccc2S1(=O)=O
InChIInChI=1S/C11H9BrO4S/c12-9-2-1-3-10-8(9)6-7(17(10,15)16)4-5-11(13)14/h1-3,6H,4-5H2,(H,13,14)
InChIKeyDYWXIPNOVJZMJJ-UHFFFAOYSA-N
MW317.16 g/mol
LogP2.44
Rot. Bonds3

About 3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid

3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid (PubChem CID 117120218) has the molecular formula C11H9BrO4S and a molecular weight of 317.16 g/mol. Its IUPAC name is 3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
PubChem CID117120218
Molecular FormulaC11H9BrO4S
Molecular Weight317.16 g/mol
Exact Mass315.94
IUPAC Name3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
SMILESO=C(O)CCC1=Cc2c(Br)cccc2S1(=O)=O
InChIInChI=1S/C11H9BrO4S/c12-9-2-1-3-10-8(9)6-7(17(10,15)16)4-5-11(13)14/h1-3,6H,4-5H2,(H,13,14)
InChIKeyDYWXIPNOVJZMJJ-UHFFFAOYSA-N
XLogP2.44
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanol
CID 117120170
2-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid
CID 117120117
3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117196795
3-(2-amino-6-bromophenyl)propanoic acid
CID 83853286
3-(4-bromo-1,1-dioxo-2,3-dihydro-1-benzothiophen-2-yl)propanoic acid
CID 117198526
2-methyl-3-(4-methyl-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117120154
2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117194411
3-(5-bromo-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)propanoic acid
CID 84646458
3-(4-bromo-1H-indol-3-yl)propanoic acid
CID 28806342
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid
CID 117353193
3-(7-bromo-1-benzothiophen-3-yl)propanoic acid
CID 117197596
3-[2-bromo-6-(methoxymethyl)phenyl]propanoic acid
CID 117435039

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
The IUPAC name of 3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid (CID 117120218) is 3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
The canonical SMILES for 3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid is O=C(O)CCC1=Cc2c(Br)cccc2S1(=O)=O.
What is the InChIKey of 3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
The InChIKey is DYWXIPNOVJZMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO4S/c12-9-2-1-3-10-8(9)6-7(17(10,15)16)4-5-11(13)14/h1-3,6H,4-5H2,(H,13,14).
What are the key properties of 3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid?
3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid has a molecular weight of 317.16 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid is sourced from PubChem (CID 117120218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).