3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

C16H14F6O5S — CID 54240169

IUPAC3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(OC(C(F)(F)F)C(F)(F)F)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H14F6O5S/c1-14(2)10(8-4-6-9(7-5-8)28(3,24)25)11(12(23)27-14)26-13(15(17,18)19)16(20,21)22/h4-7,13H,1-3H3
InChIKeyQPLMTGNHUIEYOM-UHFFFAOYSA-N
MW432.34 g/mol
LogP3.65
Rot. Bonds4

About 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 54240169) has the molecular formula C16H14F6O5S and a molecular weight of 432.34 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID54240169
Molecular FormulaC16H14F6O5S
Molecular Weight432.34 g/mol
Exact Mass432.05
IUPAC Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESCC1(C)OC(=O)C(OC(C(F)(F)F)C(F)(F)F)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H14F6O5S/c1-14(2)10(8-4-6-9(7-5-8)28(3,24)25)11(12(23)27-14)26-13(15(17,18)19)16(20,21)22/h4-7,13H,1-3H3
InChIKeyQPLMTGNHUIEYOM-UHFFFAOYSA-N
XLogP3.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 54240169) is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is CC1(C)OC(=O)C(OC(C(F)(F)F)C(F)(F)F)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is QPLMTGNHUIEYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6O5S/c1-14(2)10(8-4-6-9(7-5-8)28(3,24)25)11(12(23)27-14)26-13(15(17,18)19)16(20,21)22/h4-7,13H,1-3H3.
What are the key properties of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 432.34 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 54240169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).