4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid

C12H12BrFO4S — CID 139689292

IUPAC4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid
SMILESCCOC(=O)C(C)Sc1cc(C(=O)O)c(F)cc1Br
InChIInChI=1S/C12H12BrFO4S/c1-3-18-12(17)6(2)19-10-4-7(11(15)16)9(14)5-8(10)13/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyWQTBBVWIQMNNEE-UHFFFAOYSA-N
MW351.19 g/mol
LogP3.33
Rot. Bonds5

About 4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid

4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid (PubChem CID 139689292) has the molecular formula C12H12BrFO4S and a molecular weight of 351.19 g/mol. Its IUPAC name is 4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid
PubChem CID139689292
Molecular FormulaC12H12BrFO4S
Molecular Weight351.19 g/mol
Exact Mass349.96
IUPAC Name4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid
SMILESCCOC(=O)C(C)Sc1cc(C(=O)O)c(F)cc1Br
InChIInChI=1S/C12H12BrFO4S/c1-3-18-12(17)6(2)19-10-4-7(11(15)16)9(14)5-8(10)13/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyWQTBBVWIQMNNEE-UHFFFAOYSA-N
XLogP3.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2,4-difluorobenzoic acid
CID 139689260
ethyl 2-[2-bromo-4-fluoro-5-(2-methylpropanoylamino)phenyl]sulfanylpropanoate
CID 139689567
4-bromo-2-fluoro-5-(1-oxo-1-propoxybutan-2-yl)sulfanylbenzoic acid
CID 139689203
propyl 2-(2-bromo-5-carbonazidoyl-4-fluorophenyl)sulfanylpropanoate
CID 139689375
butyl 2-(5-amino-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689435
propyl 2-(5-acetamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139690057
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 2-[2,4-difluoro-5-(propanoylamino)phenyl]sulfanylpropanoate
CID 139689608
5-bromo-4-ethyl-2-fluorobenzoic acid
CID 58909932
4-bromo-2-ethoxy-5-fluorobenzoic acid
CID 130090927
methyl 2-(5-benzamido-2-bromo-4-fluorophenyl)sulfanylpropanoate
CID 139689558
methyl 2-(2-bromo-5-carbonochloridoyl-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689309

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid?
The IUPAC name of 4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid (CID 139689292) is 4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid.
What is the SMILES notation for 4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid?
The canonical SMILES for 4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid is CCOC(=O)C(C)Sc1cc(C(=O)O)c(F)cc1Br.
What is the InChIKey of 4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid?
The InChIKey is WQTBBVWIQMNNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO4S/c1-3-18-12(17)6(2)19-10-4-7(11(15)16)9(14)5-8(10)13/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of 4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid?
4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid has a molecular weight of 351.19 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(1-ethoxy-1-oxopropan-2-yl)sulfanyl-2-fluorobenzoic acid is sourced from PubChem (CID 139689292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).