[4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid

C20H17F3O4S — CID 174373860

IUPAC[4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid
SMILESCC1(C)OC(c2ccc(CS(=O)O)cc2)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H17F3O4S/c1-19(2)18(24)16(14-4-3-5-15(10-14)20(21,22)23)17(27-19)13-8-6-12(7-9-13)11-28(25)26/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyJRQLUGBBNFOBRN-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.67
Rot. Bonds4

About [4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid

[4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid (PubChem CID 174373860) has the molecular formula C20H17F3O4S and a molecular weight of 410.41 g/mol. Its IUPAC name is [4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid
PubChem CID174373860
Molecular FormulaC20H17F3O4S
Molecular Weight410.41 g/mol
Exact Mass410.08
IUPAC Name[4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid
SMILESCC1(C)OC(c2ccc(CS(=O)O)cc2)=C(c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C20H17F3O4S/c1-19(2)18(24)16(14-4-3-5-15(10-14)20(21,22)23)17(27-19)13-8-6-12(7-9-13)11-28(25)26/h3-10H,11H2,1-2H3,(H,25,26)
InChIKeyJRQLUGBBNFOBRN-UHFFFAOYSA-N
XLogP4.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 18386112
4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide
CID 18385995
5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 18385811
[4-[3-(4-tert-butylphenyl)-5-ethyl-5-methyl-4-oxofuran-2-yl]phenyl]methanesulfinic acid
CID 174373567
[4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate
CID 174384620
5-amino-2-(hydroxymethyl)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 174863229
4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386002
1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 51113119
methyl 2-[5-amino-5-ethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]acetate
CID 151304625
2-chloro-4-[3-(3-chlorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18386126
2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethanol
CID 10683160
N'-(3,3-dimethylbutanoyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carbohydrazide
CID 86888462

Frequently Asked Questions

What is the IUPAC name of [4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid (CID 174373860) is [4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid is CC1(C)OC(c2ccc(CS(=O)O)cc2)=C(c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of [4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid?
The InChIKey is JRQLUGBBNFOBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O4S/c1-19(2)18(24)16(14-4-3-5-15(10-14)20(21,22)23)17(27-19)13-8-6-12(7-9-13)11-28(25)26/h3-10H,11H2,1-2H3,(H,25,26).
What are the key properties of [4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid?
[4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid has a molecular weight of 410.41 g/mol, XLogP of 4.67, 4 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-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174373860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).