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

C13H12FO4S- — CID 174373849

IUPAC[4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinate
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)/p-1
InChIKeyIYSJFKAADVEOIS-UHFFFAOYSA-M
MW283.30 g/mol
LogP1.92
Rot. Bonds3

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

[4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinate (PubChem CID 174373849) has the molecular formula C13H12FO4S- and a molecular weight of 283.30 g/mol. Its IUPAC name is [4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinate.

Molecular Properties

Compound Name[4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinate
PubChem CID174373849
Molecular FormulaC13H12FO4S-
Molecular Weight283.30 g/mol
Exact Mass283.04
IUPAC Name[4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinate
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)/p-1
InChIKeyIYSJFKAADVEOIS-UHFFFAOYSA-M
XLogP1.92
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]methanesulfinate?
The IUPAC name of [4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinate (CID 174373849) is [4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinate.
What is the SMILES notation for [4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinate?
The canonical SMILES for [4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinate 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]methanesulfinate?
The InChIKey is IYSJFKAADVEOIS-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinate?
[4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinate has a molecular weight of 283.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,5-dimethyl-4-oxofuran-2-yl)-2-fluorophenyl]methanesulfinate is sourced from PubChem (CID 174373849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).