5-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylfuran-2-carboxylic acid

C12H6BrF3O3S — CID 65483803

IUPAC5-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylfuran-2-carboxylic acid
SMILESO=C(O)c1ccc(Sc2ccc(Br)cc2C(F)(F)F)o1
InChIInChI=1S/C12H6BrF3O3S/c13-6-1-3-9(7(5-6)12(14,15)16)20-10-4-2-8(19-10)11(17)18/h1-5H,(H,17,18)
InChIKeySEJNNFCBJMLEPN-UHFFFAOYSA-N
MW367.14 g/mol
LogP4.91
Rot. Bonds3

About 5-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylfuran-2-carboxylic acid

5-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylfuran-2-carboxylic acid (PubChem CID 65483803) has the molecular formula C12H6BrF3O3S and a molecular weight of 367.14 g/mol. Its IUPAC name is 5-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylfuran-2-carboxylic acid
PubChem CID65483803
Molecular FormulaC12H6BrF3O3S
Molecular Weight367.14 g/mol
Exact Mass365.92
IUPAC Name5-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylfuran-2-carboxylic acid
SMILESO=C(O)c1ccc(Sc2ccc(Br)cc2C(F)(F)F)o1
InChIInChI=1S/C12H6BrF3O3S/c13-6-1-3-9(7(5-6)12(14,15)16)20-10-4-2-8(19-10)11(17)18/h1-5H,(H,17,18)
InChIKeySEJNNFCBJMLEPN-UHFFFAOYSA-N
XLogP4.91
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.14
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylic acid
CID 50882489
4-bromo-1-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzene
CID 91877716
[4-bromo-2-(trifluoromethyl)phenyl]-(5-ethylfuran-2-yl)methanone
CID 107332667
5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]furan-2-carboxylic acid
CID 62206914
5-(2-chloro-4-cyanophenyl)sulfanylfuran-2-carboxylic acid
CID 63943982
3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112648
4-bromo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 75406354
1-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]ethanone
CID 55084047
5-(4-tert-butylphenyl)sulfanylfuran-2-carboxylic acid
CID 63538044
4-(4-nitrophenyl)sulfanyl-3-(trifluoromethyl)benzoic acid
CID 91878576
methyl 5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylate
CID 170871893
5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 62205515

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylfuran-2-carboxylic acid?
The IUPAC name of 5-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylfuran-2-carboxylic acid (CID 65483803) is 5-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylfuran-2-carboxylic acid?
The canonical SMILES for 5-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylfuran-2-carboxylic acid is O=C(O)c1ccc(Sc2ccc(Br)cc2C(F)(F)F)o1.
What is the InChIKey of 5-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylfuran-2-carboxylic acid?
The InChIKey is SEJNNFCBJMLEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3O3S/c13-6-1-3-9(7(5-6)12(14,15)16)20-10-4-2-8(19-10)11(17)18/h1-5H,(H,17,18).
What are the key properties of 5-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylfuran-2-carboxylic acid?
5-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylfuran-2-carboxylic acid has a molecular weight of 367.14 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-2-(trifluoromethyl)phenyl]sulfanylfuran-2-carboxylic acid is sourced from PubChem (CID 65483803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).