5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3,3,3-trifluoro-2-methylprop-1-enyl)-2H-furan-2-ol

C17H19F3O4S — CID 54025932

IUPAC5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3,3,3-trifluoro-2-methylprop-1-enyl)-2H-furan-2-ol
SMILESCC(=CC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1O)C(F)(F)F
InChIInChI=1S/C17H19F3O4S/c1-10(17(18,19)20)9-13-14(16(2,3)24-15(13)21)11-5-7-12(8-6-11)25(4,22)23/h5-9,15,21H,1-4H3
InChIKeyLCDYSTLLYDBJHU-UHFFFAOYSA-N
MW376.40 g/mol
LogP3.48
Rot. Bonds3

About 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3,3,3-trifluoro-2-methylprop-1-enyl)-2H-furan-2-ol

5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3,3,3-trifluoro-2-methylprop-1-enyl)-2H-furan-2-ol (PubChem CID 54025932) has the molecular formula C17H19F3O4S and a molecular weight of 376.40 g/mol. Its IUPAC name is 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3,3,3-trifluoro-2-methylprop-1-enyl)-2H-furan-2-ol.

Molecular Properties

Compound Name5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3,3,3-trifluoro-2-methylprop-1-enyl)-2H-furan-2-ol
PubChem CID54025932
Molecular FormulaC17H19F3O4S
Molecular Weight376.40 g/mol
Exact Mass376.10
IUPAC Name5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3,3,3-trifluoro-2-methylprop-1-enyl)-2H-furan-2-ol
SMILESCC(=CC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1O)C(F)(F)F
InChIInChI=1S/C17H19F3O4S/c1-10(17(18,19)20)9-13-14(16(2,3)24-15(13)21)11-5-7-12(8-6-11)25(4,22)23/h5-9,15,21H,1-4H3
InChIKeyLCDYSTLLYDBJHU-UHFFFAOYSA-N
XLogP3.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3,3,3-trifluoro-2-methylprop-1-enyl)-2H-furan-2-ol?
The IUPAC name of 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3,3,3-trifluoro-2-methylprop-1-enyl)-2H-furan-2-ol (CID 54025932) is 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3,3,3-trifluoro-2-methylprop-1-enyl)-2H-furan-2-ol.
What is the SMILES notation for 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3,3,3-trifluoro-2-methylprop-1-enyl)-2H-furan-2-ol?
The canonical SMILES for 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3,3,3-trifluoro-2-methylprop-1-enyl)-2H-furan-2-ol is CC(=CC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1O)C(F)(F)F.
What is the InChIKey of 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3,3,3-trifluoro-2-methylprop-1-enyl)-2H-furan-2-ol?
The InChIKey is LCDYSTLLYDBJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O4S/c1-10(17(18,19)20)9-13-14(16(2,3)24-15(13)21)11-5-7-12(8-6-11)25(4,22)23/h5-9,15,21H,1-4H3.
What are the key properties of 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3,3,3-trifluoro-2-methylprop-1-enyl)-2H-furan-2-ol?
5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3,3,3-trifluoro-2-methylprop-1-enyl)-2H-furan-2-ol has a molecular weight of 376.40 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(3,3,3-trifluoro-2-methylprop-1-enyl)-2H-furan-2-ol is sourced from PubChem (CID 54025932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).