3-(5-bromothiophene-2-carbonyl)benzoic acid

C12H7BrO3S — CID 91881878

IUPAC3-(5-bromothiophene-2-carbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C12H7BrO3S/c13-10-5-4-9(17-10)11(14)7-2-1-3-8(6-7)12(15)16/h1-6H,(H,15,16)
InChIKeyGSXVETSGMFYKTI-UHFFFAOYSA-N
MW311.16 g/mol
LogP3.44
Rot. Bonds3

About 3-(5-bromothiophene-2-carbonyl)benzoic acid

3-(5-bromothiophene-2-carbonyl)benzoic acid (PubChem CID 91881878) has the molecular formula C12H7BrO3S and a molecular weight of 311.16 g/mol. Its IUPAC name is 3-(5-bromothiophene-2-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-(5-bromothiophene-2-carbonyl)benzoic acid
PubChem CID91881878
Molecular FormulaC12H7BrO3S
Molecular Weight311.16 g/mol
Exact Mass309.93
IUPAC Name3-(5-bromothiophene-2-carbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)c2ccc(Br)s2)c1
InChIInChI=1S/C12H7BrO3S/c13-10-5-4-9(17-10)11(14)7-2-1-3-8(6-7)12(15)16/h1-6H,(H,15,16)
InChIKeyGSXVETSGMFYKTI-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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Related Compounds

(5-bromothiophen-2-yl)-(3-methylphenyl)methanone
CID 61101862
3-(3-carboxybenzoyl)benzoic acid
CID 754396
(5-bromothiophen-2-yl)-(4-hydroxyphenyl)methanone
CID 82093989
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 175726263
CID 175726263
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
(5-bromothiophen-2-yl)-(5-chlorothiophen-3-yl)methanone
CID 131162385
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophene-2-carbonyl)benzoic acid?
The IUPAC name of 3-(5-bromothiophene-2-carbonyl)benzoic acid (CID 91881878) is 3-(5-bromothiophene-2-carbonyl)benzoic acid.
What is the SMILES notation for 3-(5-bromothiophene-2-carbonyl)benzoic acid?
The canonical SMILES for 3-(5-bromothiophene-2-carbonyl)benzoic acid is O=C(O)c1cccc(C(=O)c2ccc(Br)s2)c1.
What is the InChIKey of 3-(5-bromothiophene-2-carbonyl)benzoic acid?
The InChIKey is GSXVETSGMFYKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrO3S/c13-10-5-4-9(17-10)11(14)7-2-1-3-8(6-7)12(15)16/h1-6H,(H,15,16).
What are the key properties of 3-(5-bromothiophene-2-carbonyl)benzoic acid?
3-(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 3-(5-bromothiophene-2-carbonyl)benzoic acid is sourced from PubChem (CID 91881878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).