6-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione

C24H25F3O4S — CID 123330013

IUPAC6-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)CC(C(C)CS(=O)c3ccc(C(F)(F)F)cc3)OC2=O)c(C)c1
InChIInChI=1S/C24H25F3O4S/c1-13-9-14(2)21(15(3)10-13)22-19(28)11-20(31-23(22)29)16(4)12-32(30)18-7-5-17(6-8-18)24(25,26)27/h5-10,16,20,22H,11-12H2,1-4H3
InChIKeyJPQAAAVNXCCTCT-UHFFFAOYSA-N
MW466.52 g/mol
LogP5.04
Rot. Bonds5

About 6-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione

6-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione (PubChem CID 123330013) has the molecular formula C24H25F3O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is 6-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
PubChem CID123330013
Molecular FormulaC24H25F3O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Name6-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)CC(C(C)CS(=O)c3ccc(C(F)(F)F)cc3)OC2=O)c(C)c1
InChIInChI=1S/C24H25F3O4S/c1-13-9-14(2)21(15(3)10-13)22-19(28)11-20(31-23(22)29)16(4)12-32(30)18-7-5-17(6-8-18)24(25,26)27/h5-10,16,20,22H,11-12H2,1-4H3
InChIKeyJPQAAAVNXCCTCT-UHFFFAOYSA-N
XLogP5.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The IUPAC name of 6-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione (CID 123330013) is 6-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione.
What is the SMILES notation for 6-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The canonical SMILES for 6-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione is Cc1cc(C)c(C2C(=O)CC(C(C)CS(=O)c3ccc(C(F)(F)F)cc3)OC2=O)c(C)c1.
What is the InChIKey of 6-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The InChIKey is JPQAAAVNXCCTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O4S/c1-13-9-14(2)21(15(3)10-13)22-19(28)11-20(31-23(22)29)16(4)12-32(30)18-7-5-17(6-8-18)24(25,26)27/h5-10,16,20,22H,11-12H2,1-4H3.
What are the key properties of 6-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
6-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione has a molecular weight of 466.52 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(trifluoromethyl)phenyl]sulfinylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione is sourced from PubChem (CID 123330013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).