2-(5-bromothiophene-2-carbonyl)benzoic acid

C12H7BrO3S — CID 5260640

IUPAC2-(5-bromothiophene-2-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(Br)s1
InChIInChI=1S/C12H7BrO3S/c13-10-6-5-9(17-10)11(14)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,15,16)
InChIKeyHFCZZSSOPUJNQH-UHFFFAOYSA-N
MW311.16 g/mol
LogP3.44
Rot. Bonds3

About 2-(5-bromothiophene-2-carbonyl)benzoic acid

2-(5-bromothiophene-2-carbonyl)benzoic acid (PubChem CID 5260640) has the molecular formula C12H7BrO3S and a molecular weight of 311.16 g/mol. Its IUPAC name is 2-(5-bromothiophene-2-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-(5-bromothiophene-2-carbonyl)benzoic acid
PubChem CID5260640
Molecular FormulaC12H7BrO3S
Molecular Weight311.16 g/mol
Exact Mass309.93
IUPAC Name2-(5-bromothiophene-2-carbonyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc(Br)s1
InChIInChI=1S/C12H7BrO3S/c13-10-6-5-9(17-10)11(14)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,15,16)
InChIKeyHFCZZSSOPUJNQH-UHFFFAOYSA-N
XLogP3.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophene-2-carbonyl)benzoic acid?
The IUPAC name of 2-(5-bromothiophene-2-carbonyl)benzoic acid (CID 5260640) is 2-(5-bromothiophene-2-carbonyl)benzoic acid.
What is the SMILES notation for 2-(5-bromothiophene-2-carbonyl)benzoic acid?
The canonical SMILES for 2-(5-bromothiophene-2-carbonyl)benzoic acid is O=C(O)c1ccccc1C(=O)c1ccc(Br)s1.
What is the InChIKey of 2-(5-bromothiophene-2-carbonyl)benzoic acid?
The InChIKey is HFCZZSSOPUJNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrO3S/c13-10-6-5-9(17-10)11(14)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,15,16).
What are the key properties of 2-(5-bromothiophene-2-carbonyl)benzoic acid?
2-(5-bromothiophene-2-carbonyl)benzoic acid has a molecular weight of 311.16 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophene-2-carbonyl)benzoic acid is sourced from PubChem (CID 5260640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).