3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid

C13H11BrO5S2 — CID 63338403

IUPAC3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1OCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrO5S2/c14-9-1-3-10(4-2-9)21(17,18)8-6-19-11-5-7-20-12(11)13(15)16/h1-5,7H,6,8H2,(H,15,16)
InChIKeyUQDDWTJMVXOKPU-UHFFFAOYSA-N
MW391.26 g/mol
LogP3.06
Rot. Bonds6

About 3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid

3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid (PubChem CID 63338403) has the molecular formula C13H11BrO5S2 and a molecular weight of 391.26 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid
PubChem CID63338403
Molecular FormulaC13H11BrO5S2
Molecular Weight391.26 g/mol
Exact Mass389.92
IUPAC Name3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1OCCS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrO5S2/c14-9-1-3-10(4-2-9)21(17,18)8-6-19-11-5-7-20-12(11)13(15)16/h1-5,7H,6,8H2,(H,15,16)
InChIKeyUQDDWTJMVXOKPU-UHFFFAOYSA-N
XLogP3.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[2-[2-[2-[2-(2-carboxythiophen-3-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thiophene-2-carboxylic acid
CID 132917329
3-[2-(4-bromoanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63338003
3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid
CID 114471319
N-[3,4-bis[2-(benzenesulfonyl)ethoxy]phenyl]-N-oxidohydroxylamine
CID 5073116
3-(3,3,3-trifluoropropoxy)thiophene-2-carboxylic acid
CID 64553522
3-but-3-ynoxythiophene-2-carboxylic acid
CID 63338399
3-(2-phenylethoxy)thiophene-2-carboxylic acid
CID 55203100
3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid
CID 63336275
3-(2-thiophen-2-ylethoxy)thiophene-2-carboxylic acid
CID 63774713
2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate
CID 67219058
3-[3-(dimethylamino)butoxy]thiophene-2-carboxylic acid
CID 82037737
3-[2-(3-methylphenoxy)ethoxy]thiophene-2-carboxylic acid
CID 55201757

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid (CID 63338403) is 3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid is O=C(O)c1sccc1OCCS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid?
The InChIKey is UQDDWTJMVXOKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO5S2/c14-9-1-3-10(4-2-9)21(17,18)8-6-19-11-5-7-20-12(11)13(15)16/h1-5,7H,6,8H2,(H,15,16).
What are the key properties of 3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid?
3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid has a molecular weight of 391.26 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)sulfonylethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 63338403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).