3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]benzoic acid

C14H11BrO3S — CID 116872233

IUPAC3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2(c3cc(Br)cs3)COC2)c1
InChIInChI=1S/C14H11BrO3S/c15-11-5-12(19-6-11)14(7-18-8-14)10-3-1-2-9(4-10)13(16)17/h1-6H,7-8H2,(H,16,17)
InChIKeyMLAPZZQXUKMQND-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.53
Rot. Bonds3

About 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]benzoic acid

3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]benzoic acid (PubChem CID 116872233) has the molecular formula C14H11BrO3S and a molecular weight of 339.21 g/mol. Its IUPAC name is 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]benzoic acid
PubChem CID116872233
Molecular FormulaC14H11BrO3S
Molecular Weight339.21 g/mol
Exact Mass337.96
IUPAC Name3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C2(c3cc(Br)cs3)COC2)c1
InChIInChI=1S/C14H11BrO3S/c15-11-5-12(19-6-11)14(7-18-8-14)10-3-1-2-9(4-10)13(16)17/h1-6H,7-8H2,(H,16,17)
InChIKeyMLAPZZQXUKMQND-UHFFFAOYSA-N
XLogP3.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]-N-methylaniline
CID 116871185
1-[3-(4-bromothiophen-2-yl)oxetan-3-yl]ethanone
CID 116873739
3-(1,2,2-trifluorocyclopropyl)benzoic acid
CID 155822897
2-[3-(4-bromothiophen-2-yl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116872211
3-(4-hydroxy-3-methyloxolan-3-yl)benzoic acid
CID 166681987
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
3-bromobenzoic acid;ethane
CID 143530590
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169
[3-(4-bromothiophen-2-yl)oxetan-3-yl]methanamine
CID 116829631
3-(3-fluoroazetidin-3-yl)benzoic acid
CID 138039761
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]benzoic acid?
The IUPAC name of 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]benzoic acid (CID 116872233) is 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]benzoic acid.
What is the SMILES notation for 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]benzoic acid?
The canonical SMILES for 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]benzoic acid is O=C(O)c1cccc(C2(c3cc(Br)cs3)COC2)c1.
What is the InChIKey of 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]benzoic acid?
The InChIKey is MLAPZZQXUKMQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrO3S/c15-11-5-12(19-6-11)14(7-18-8-14)10-3-1-2-9(4-10)13(16)17/h1-6H,7-8H2,(H,16,17).
What are the key properties of 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]benzoic acid?
3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]benzoic acid has a molecular weight of 339.21 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromothiophen-2-yl)oxetan-3-yl]benzoic acid is sourced from PubChem (CID 116872233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).