3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid

C12H7BrO4S — CID 54854242

IUPAC3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid
SMILESO=C(O)c1ccc(OC(=O)c2cccs2)c(Br)c1
InChIInChI=1S/C12H7BrO4S/c13-8-6-7(11(14)15)3-4-9(8)17-12(16)10-2-1-5-18-10/h1-6H,(H,14,15)
InChIKeyPDFAYXVLAWULRQ-UHFFFAOYSA-N
MW327.16 g/mol
LogP3.43
Rot. Bonds3

About 3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid

3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid (PubChem CID 54854242) has the molecular formula C12H7BrO4S and a molecular weight of 327.16 g/mol. Its IUPAC name is 3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid
PubChem CID54854242
Molecular FormulaC12H7BrO4S
Molecular Weight327.16 g/mol
Exact Mass325.92
IUPAC Name3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid
SMILESO=C(O)c1ccc(OC(=O)c2cccs2)c(Br)c1
InChIInChI=1S/C12H7BrO4S/c13-8-6-7(11(14)15)3-4-9(8)17-12(16)10-2-1-5-18-10/h1-6H,(H,14,15)
InChIKeyPDFAYXVLAWULRQ-UHFFFAOYSA-N
XLogP3.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate
CID 17074452
3-bromo-4-(3-bromo-4-methoxybenzoyl)oxybenzoic acid
CID 54854455
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
3-bromo-4-methoxycarbonyloxybenzoic acid
CID 86026179
(2,4-dimethylphenyl) thiophene-2-carboxylate
CID 13404169
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
2-[2-bromo-4-(thiophene-2-carbonyl)phenoxy]butanoic acid
CID 54452091
(2-phenylphenyl) thiophene-2-carboxylate
CID 922979
3-bromo-4-(cyclopropanecarbonyloxy)benzoic acid
CID 54854518
(2,4-dimethoxyphenyl) thiophene-2-carboxylate
CID 59558858
3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552
CID 172994739
CID 172994739

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid?
The IUPAC name of 3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid (CID 54854242) is 3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid?
The canonical SMILES for 3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid is O=C(O)c1ccc(OC(=O)c2cccs2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid?
The InChIKey is PDFAYXVLAWULRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrO4S/c13-8-6-7(11(14)15)3-4-9(8)17-12(16)10-2-1-5-18-10/h1-6H,(H,14,15).
What are the key properties of 3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid?
3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid has a molecular weight of 327.16 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(thiophene-2-carbonyloxy)benzoic acid is sourced from PubChem (CID 54854242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).