[4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinic acid

C13H13FO4S — CID 174373850

IUPAC[4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinic acid
SMILESCC1(C)OC(c2ccc(CS(=O)O)c(F)c2)=CC1=O
InChIInChI=1S/C13H13FO4S/c1-13(2)12(15)6-11(18-13)8-3-4-9(7-19(16)17)10(14)5-8/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyIYSJFKAADVEOIS-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.27
Rot. Bonds3

About [4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinic acid

[4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinic acid (PubChem CID 174373850) has the molecular formula C13H13FO4S and a molecular weight of 284.31 g/mol. Its IUPAC name is [4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinic acid
PubChem CID174373850
Molecular FormulaC13H13FO4S
Molecular Weight284.31 g/mol
Exact Mass284.05
IUPAC Name[4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinic acid
SMILESCC1(C)OC(c2ccc(CS(=O)O)c(F)c2)=CC1=O
InChIInChI=1S/C13H13FO4S/c1-13(2)12(15)6-11(18-13)8-3-4-9(7-19(16)17)10(14)5-8/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyIYSJFKAADVEOIS-UHFFFAOYSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinic acid?
The IUPAC name of [4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinic acid (CID 174373850) is [4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinic acid.
What is the SMILES notation for [4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinic acid?
The canonical SMILES for [4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinic acid is CC1(C)OC(c2ccc(CS(=O)O)c(F)c2)=CC1=O.
What is the InChIKey of [4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinic acid?
The InChIKey is IYSJFKAADVEOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO4S/c1-13(2)12(15)6-11(18-13)8-3-4-9(7-19(16)17)10(14)5-8/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of [4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinic acid?
[4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinic acid has a molecular weight of 284.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinic acid is sourced from PubChem (CID 174373850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).