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

C12H9FO3S — CID 16794160

IUPAC5-[(4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2ccc(F)cc2)o1
InChIInChI=1S/C12H9FO3S/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)
InChIKeyWJNSUXWNHGQDMD-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.41
Rot. Bonds4

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

5-[(4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 16794160) has the molecular formula C12H9FO3S and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID16794160
Molecular FormulaC12H9FO3S
Molecular Weight252.27 g/mol
Exact Mass252.03
IUPAC Name5-[(4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CSc2ccc(F)cc2)o1
InChIInChI=1S/C12H9FO3S/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)
InChIKeyWJNSUXWNHGQDMD-UHFFFAOYSA-N
XLogP3.41
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid (CID 16794160) is 5-[(4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid is O=C(O)c1ccc(CSc2ccc(F)cc2)o1.
What is the InChIKey of 5-[(4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is WJNSUXWNHGQDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO3S/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-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid?
5-[(4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 16794160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).