2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one

C20H17F3O5S — CID 18385647

IUPAC2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C20H17F3O5S/c1-19(2)18(24)16(12-4-8-14(9-5-12)27-20(21,22)23)17(28-19)13-6-10-15(11-7-13)29(3,25)26/h4-11H,1-3H3
InChIKeySVKANYKLGLMGEE-UHFFFAOYSA-N
MW426.41 g/mol
LogP4.23
Rot. Bonds4

About 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one

2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one (PubChem CID 18385647) has the molecular formula C20H17F3O5S and a molecular weight of 426.41 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one
PubChem CID18385647
Molecular FormulaC20H17F3O5S
Molecular Weight426.41 g/mol
Exact Mass426.07
IUPAC Name2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C20H17F3O5S/c1-19(2)18(24)16(12-4-8-14(9-5-12)27-20(21,22)23)17(28-19)13-6-10-15(11-7-13)29(3,25)26/h4-11H,1-3H3
InChIKeySVKANYKLGLMGEE-UHFFFAOYSA-N
XLogP4.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one?
The IUPAC name of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one (CID 18385647) is 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one.
What is the SMILES notation for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one?
The canonical SMILES for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one?
The InChIKey is SVKANYKLGLMGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O5S/c1-19(2)18(24)16(12-4-8-14(9-5-12)27-20(21,22)23)17(28-19)13-6-10-15(11-7-13)29(3,25)26/h4-11H,1-3H3.
What are the key properties of 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one?
2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one has a molecular weight of 426.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4-methylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]furan-3-one is sourced from PubChem (CID 18385647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).