3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid

C7H5BrO3S — CID 70342158

IUPAC3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid
SMILESO=C(O)C(O)=Cc1ccc(Br)s1
InChIInChI=1S/C7H5BrO3S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-3,9H,(H,10,11)
InChIKeyWBPRZOCBXUKWBP-UHFFFAOYSA-N
MW249.09 g/mol
LogP2.49
Rot. Bonds2

About 3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid

3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid (PubChem CID 70342158) has the molecular formula C7H5BrO3S and a molecular weight of 249.09 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid
PubChem CID70342158
Molecular FormulaC7H5BrO3S
Molecular Weight249.09 g/mol
Exact Mass247.91
IUPAC Name3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid
SMILESO=C(O)C(O)=Cc1ccc(Br)s1
InChIInChI=1S/C7H5BrO3S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-3,9H,(H,10,11)
InChIKeyWBPRZOCBXUKWBP-UHFFFAOYSA-N
XLogP2.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.09
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid?
The IUPAC name of 3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid (CID 70342158) is 3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid is O=C(O)C(O)=Cc1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid?
The InChIKey is WBPRZOCBXUKWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO3S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-3,9H,(H,10,11).
What are the key properties of 3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid?
3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid has a molecular weight of 249.09 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-2-hydroxyprop-2-enoic acid is sourced from PubChem (CID 70342158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).