5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-(2,2,2-trifluoroethyl)furan-2-one

C17H19F3O5S — CID 10293899

IUPAC5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-(2,2,2-trifluoroethyl)furan-2-one
SMILESCC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(CC(F)(F)F)OC1=O
InChIInChI=1S/C17H19F3O5S/c1-10(2)24-14-13(11-5-7-12(8-6-11)26(4,22)23)16(3,25-15(14)21)9-17(18,19)20/h5-8,10H,9H2,1-4H3
InChIKeyZSRXMFICNOWRSH-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.49
Rot. Bonds5

About 5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-(2,2,2-trifluoroethyl)furan-2-one

5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-(2,2,2-trifluoroethyl)furan-2-one (PubChem CID 10293899) has the molecular formula C17H19F3O5S and a molecular weight of 392.40 g/mol. Its IUPAC name is 5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-(2,2,2-trifluoroethyl)furan-2-one.

Molecular Properties

Compound Name5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-(2,2,2-trifluoroethyl)furan-2-one
PubChem CID10293899
Molecular FormulaC17H19F3O5S
Molecular Weight392.40 g/mol
Exact Mass392.09
IUPAC Name5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-(2,2,2-trifluoroethyl)furan-2-one
SMILESCC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(CC(F)(F)F)OC1=O
InChIInChI=1S/C17H19F3O5S/c1-10(2)24-14-13(11-5-7-12(8-6-11)26(4,22)23)16(3,25-15(14)21)9-17(18,19)20/h5-8,10H,9H2,1-4H3
InChIKeyZSRXMFICNOWRSH-UHFFFAOYSA-N
XLogP3.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-(2,2,2-trifluoroethyl)furan-2-one?
The IUPAC name of 5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-(2,2,2-trifluoroethyl)furan-2-one (CID 10293899) is 5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-(2,2,2-trifluoroethyl)furan-2-one.
What is the SMILES notation for 5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-(2,2,2-trifluoroethyl)furan-2-one?
The canonical SMILES for 5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-(2,2,2-trifluoroethyl)furan-2-one is CC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(CC(F)(F)F)OC1=O.
What is the InChIKey of 5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-(2,2,2-trifluoroethyl)furan-2-one?
The InChIKey is ZSRXMFICNOWRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O5S/c1-10(2)24-14-13(11-5-7-12(8-6-11)26(4,22)23)16(3,25-15(14)21)9-17(18,19)20/h5-8,10H,9H2,1-4H3.
What are the key properties of 5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-(2,2,2-trifluoroethyl)furan-2-one?
5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-(2,2,2-trifluoroethyl)furan-2-one has a molecular weight of 392.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(4-methylsulfonylphenyl)-3-propan-2-yloxy-5-(2,2,2-trifluoroethyl)furan-2-one is sourced from PubChem (CID 10293899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).