5-[(4-fluorophenyl)sulfinylmethyl]furan-3-carboxylic acid

C12H9FO4S — CID 62267818

IUPAC5-[(4-fluorophenyl)sulfinylmethyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CS(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C12H9FO4S/c13-9-1-3-11(4-2-9)18(16)7-10-5-8(6-17-10)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeySWSZYGQMFJCHMM-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.42
Rot. Bonds4

About 5-[(4-fluorophenyl)sulfinylmethyl]furan-3-carboxylic acid

5-[(4-fluorophenyl)sulfinylmethyl]furan-3-carboxylic acid (PubChem CID 62267818) has the molecular formula C12H9FO4S and a molecular weight of 268.27 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)sulfinylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-fluorophenyl)sulfinylmethyl]furan-3-carboxylic acid
PubChem CID62267818
Molecular FormulaC12H9FO4S
Molecular Weight268.27 g/mol
Exact Mass268.02
IUPAC Name5-[(4-fluorophenyl)sulfinylmethyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CS(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C12H9FO4S/c13-9-1-3-11(4-2-9)18(16)7-10-5-8(6-17-10)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeySWSZYGQMFJCHMM-UHFFFAOYSA-N
XLogP2.42
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)sulfinylmethyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(4-fluorophenyl)sulfinylmethyl]furan-3-carboxylic acid (CID 62267818) is 5-[(4-fluorophenyl)sulfinylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(4-fluorophenyl)sulfinylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(4-fluorophenyl)sulfinylmethyl]furan-3-carboxylic acid is O=C(O)c1coc(CS(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 5-[(4-fluorophenyl)sulfinylmethyl]furan-3-carboxylic acid?
The InChIKey is SWSZYGQMFJCHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO4S/c13-9-1-3-11(4-2-9)18(16)7-10-5-8(6-17-10)12(14)15/h1-6H,7H2,(H,14,15).
What are the key properties of 5-[(4-fluorophenyl)sulfinylmethyl]furan-3-carboxylic acid?
5-[(4-fluorophenyl)sulfinylmethyl]furan-3-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)sulfinylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 62267818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).