2-Thiophenecarboxylic acid, bromomethoxyphenyl ester

C12H9BrO3S — CID 215806

IUPAC[2-(bromomethoxy)phenyl] thiophene-2-carboxylate
SMILESC1=CC=C(C(=C1)OCBr)OC(=O)C2=CC=CS2
InChIInChI=1S/C12H9BrO3S/c13-8-15-9-4-1-2-5-10(9)16-12(14)11-6-3-7-17-11/h1-7H,8H2
InChIKeyJYHPJVMMAQNGFD-UHFFFAOYSA-N
MW313.17 g/mol
LogP4.20
Rot. Bonds5

About 2-Thiophenecarboxylic acid, bromomethoxyphenyl ester

2-Thiophenecarboxylic acid, bromomethoxyphenyl ester (PubChem CID 215806) has the molecular formula C12H9BrO3S and a molecular weight of 313.17 g/mol. Its IUPAC name is [2-(bromomethoxy)phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name2-Thiophenecarboxylic acid, bromomethoxyphenyl ester
PubChem CID215806
Molecular FormulaC12H9BrO3S
Molecular Weight313.17 g/mol
Exact Mass311.95
IUPAC Name[2-(bromomethoxy)phenyl] thiophene-2-carboxylate
SMILESC1=CC=C(C(=C1)OCBr)OC(=O)C2=CC=CS2
InChIInChI=1S/C12H9BrO3S/c13-8-15-9-4-1-2-5-10(9)16-12(14)11-6-3-7-17-11/h1-7H,8H2
InChIKeyJYHPJVMMAQNGFD-UHFFFAOYSA-N
XLogP4.20
TPSA63.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity262

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Hydroxy-phenoxy)-1-thiophen-2-YL-ethanone
CID 853399
Phenyl thiophene-2-carboxylate
CID 573755
2-Thiophenecarboxylic acid, 2-methoxyphenyl ester
CID 215656
2-(4-Methoxyphenoxy)ethyl thiophene-2-carboxylate
CID 2095591
4-Fluorophenyl 2-thiophenecarboxylate
CID 573740
2-Thiophenecarboxylic acid, chloromethoxyphenyl ester
CID 215805
2-Thiophenecarboxylic acid, chloroethoxyphenyl ester
CID 215807
2-Thiophenecarboxylic acid, bromo-2-ethoxyphenyl ester
CID 215853
Phenyl 2-thiopheneacetate
CID 566390
Thiophene-2-carboxylic acid, 2-fluorophenyl ester
CID 78777006
(4-Fluorophenyl) thiophene-3-carboxylate
CID 153773182
4-Bromophenyl 2-thiophenecarboxylate
CID 2067564

Frequently Asked Questions

What is the IUPAC name of 2-Thiophenecarboxylic acid, bromomethoxyphenyl ester?
The IUPAC name of 2-Thiophenecarboxylic acid, bromomethoxyphenyl ester (CID 215806) is [2-(bromomethoxy)phenyl] thiophene-2-carboxylate.
What is the SMILES notation for 2-Thiophenecarboxylic acid, bromomethoxyphenyl ester?
The canonical SMILES for 2-Thiophenecarboxylic acid, bromomethoxyphenyl ester is C1=CC=C(C(=C1)OCBr)OC(=O)C2=CC=CS2.
What is the InChIKey of 2-Thiophenecarboxylic acid, bromomethoxyphenyl ester?
The InChIKey is JYHPJVMMAQNGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO3S/c13-8-15-9-4-1-2-5-10(9)16-12(14)11-6-3-7-17-11/h1-7H,8H2.
What are the key properties of 2-Thiophenecarboxylic acid, bromomethoxyphenyl ester?
2-Thiophenecarboxylic acid, bromomethoxyphenyl ester has a molecular weight of 313.17 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Thiophenecarboxylic acid, bromomethoxyphenyl ester is sourced from PubChem (CID 215806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).