2-[3-bromo-4-(2-ethoxy-2-oxoacetyl)phenyl]sulfanylacetic acid

C12H11BrO5S — CID 139839475

IUPAC2-[3-bromo-4-(2-ethoxy-2-oxoacetyl)phenyl]sulfanylacetic acid
SMILESCCOC(=O)C(=O)c1ccc(SCC(=O)O)cc1Br
InChIInChI=1S/C12H11BrO5S/c1-2-18-12(17)11(16)8-4-3-7(5-9(8)13)19-6-10(14)15/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyDCSQZBOEKGBNMS-UHFFFAOYSA-N
MW347.19 g/mol
LogP2.37
Rot. Bonds6

About 2-[3-bromo-4-(2-ethoxy-2-oxoacetyl)phenyl]sulfanylacetic acid

2-[3-bromo-4-(2-ethoxy-2-oxoacetyl)phenyl]sulfanylacetic acid (PubChem CID 139839475) has the molecular formula C12H11BrO5S and a molecular weight of 347.19 g/mol. Its IUPAC name is 2-[3-bromo-4-(2-ethoxy-2-oxoacetyl)phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-(2-ethoxy-2-oxoacetyl)phenyl]sulfanylacetic acid
PubChem CID139839475
Molecular FormulaC12H11BrO5S
Molecular Weight347.19 g/mol
Exact Mass345.95
IUPAC Name2-[3-bromo-4-(2-ethoxy-2-oxoacetyl)phenyl]sulfanylacetic acid
SMILESCCOC(=O)C(=O)c1ccc(SCC(=O)O)cc1Br
InChIInChI=1S/C12H11BrO5S/c1-2-18-12(17)11(16)8-4-3-7(5-9(8)13)19-6-10(14)15/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyDCSQZBOEKGBNMS-UHFFFAOYSA-N
XLogP2.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-ethoxycarbonylphenyl)sulfanylacetic acid
CID 12993801
ethyl 2-(2,5-dibromo-4-methylphenyl)-2-oxoacetate
CID 81473961
ethyl 2-(2-methyl-4-methylsulfanylphenyl)-2-oxoacetate
CID 117349385
ethyl 2-bromo-4-methylsulfanylbenzoate
CID 91880743
ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
CID 117466629
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
ethyl 2-bromo-4-(4-bromophenyl)sulfanylbenzoate
CID 91877556
ethyl 2-bromo-5-ethylsulfanylbenzoate
CID 91876306
ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
CID 55017534
ethyl 2-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-oxoacetate
CID 62374908
2-bromo-4-pentylsulfanylbenzoic acid
CID 107757912
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(2-ethoxy-2-oxoacetyl)phenyl]sulfanylacetic acid?
The IUPAC name of 2-[3-bromo-4-(2-ethoxy-2-oxoacetyl)phenyl]sulfanylacetic acid (CID 139839475) is 2-[3-bromo-4-(2-ethoxy-2-oxoacetyl)phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-bromo-4-(2-ethoxy-2-oxoacetyl)phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[3-bromo-4-(2-ethoxy-2-oxoacetyl)phenyl]sulfanylacetic acid is CCOC(=O)C(=O)c1ccc(SCC(=O)O)cc1Br.
What is the InChIKey of 2-[3-bromo-4-(2-ethoxy-2-oxoacetyl)phenyl]sulfanylacetic acid?
The InChIKey is DCSQZBOEKGBNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO5S/c1-2-18-12(17)11(16)8-4-3-7(5-9(8)13)19-6-10(14)15/h3-5H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-[3-bromo-4-(2-ethoxy-2-oxoacetyl)phenyl]sulfanylacetic acid?
2-[3-bromo-4-(2-ethoxy-2-oxoacetyl)phenyl]sulfanylacetic acid has a molecular weight of 347.19 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(2-ethoxy-2-oxoacetyl)phenyl]sulfanylacetic acid is sourced from PubChem (CID 139839475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).