5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid

C12H9BrO3S — CID 20992888

IUPAC5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2ccc(Br)cc2)o1
InChIInChI=1S/C12H9BrO3S/c13-8-1-4-10(5-2-8)17-7-9-3-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyHMCJJURNDSYENF-UHFFFAOYSA-N
MW313.17 g/mol
LogP4.03
Rot. Bonds4

About 5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid

5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 20992888) has the molecular formula C12H9BrO3S and a molecular weight of 313.17 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID20992888
Molecular FormulaC12H9BrO3S
Molecular Weight313.17 g/mol
Exact Mass311.95
IUPAC Name5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2ccc(Br)cc2)o1
InChIInChI=1S/C12H9BrO3S/c13-8-1-4-10(5-2-8)17-7-9-3-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyHMCJJURNDSYENF-UHFFFAOYSA-N
XLogP4.03
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 22680377
5-[(4-bromophenyl)sulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 43416917
5-(phenylsulfanylmethyl)furan-2-carboxamide
CID 82041274
5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123106052
N-[4-[[5-(hydrazinecarbonyl)furan-2-yl]methylsulfanyl]phenyl]acetamide
CID 63582844
5-[(2,4-dichlorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20992418
4-[(4-bromophenyl)methylsulfanyl]benzamide
CID 101354416
5-[(5-bromofuran-2-yl)methylsulfanyl]-2-chlorobenzoic acid
CID 113371607
5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-2-carboxylic acid
CID 16782583
5-(fluoromethyl)furan-2-carboxylic acid
CID 18507676
5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid
CID 28914515
bis(5-carboxyfuran-2-yl)iodanium
CID 139729150

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid (CID 20992888) is 5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid is O=C(O)c1ccc(CSc2ccc(Br)cc2)o1.
What is the InChIKey of 5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is HMCJJURNDSYENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrO3S/c13-8-1-4-10(5-2-8)17-7-9-3-6-11(16-9)12(14)15/h1-6H,7H2,(H,14,15).
What are the key properties of 5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid?
5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 313.17 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 20992888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).