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

C26H25F7O3S — CID 123280867

IUPAC6-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)CC(C(C)CSc3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)OC2=O)c(C)c1
InChIInChI=1S/C26H25F7O3S/c1-13-9-14(2)21(15(3)10-13)22-19(34)11-20(36-23(22)35)16(4)12-37-18-7-5-17(6-8-18)24(27,25(28,29)30)26(31,32)33/h5-10,16,20,22H,11-12H2,1-4H3
InChIKeyUNSWUHNSONLDLD-UHFFFAOYSA-N
MW550.54 g/mol
LogP7.30
Rot. Bonds6

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

6-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione (PubChem CID 123280867) has the molecular formula C26H25F7O3S and a molecular weight of 550.54 g/mol. Its IUPAC name is 6-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
PubChem CID123280867
Molecular FormulaC26H25F7O3S
Molecular Weight550.54 g/mol
Exact Mass550.14
IUPAC Name6-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione
SMILESCc1cc(C)c(C2C(=O)CC(C(C)CSc3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)OC2=O)c(C)c1
InChIInChI=1S/C26H25F7O3S/c1-13-9-14(2)21(15(3)10-13)22-19(34)11-20(36-23(22)35)16(4)12-37-18-7-5-17(6-8-18)24(27,25(28,29)30)26(31,32)33/h5-10,16,20,22H,11-12H2,1-4H3
InChIKeyUNSWUHNSONLDLD-UHFFFAOYSA-N
XLogP7.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 57.30
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-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The IUPAC name of 6-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione (CID 123280867) is 6-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione.
What is the SMILES notation for 6-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The canonical SMILES for 6-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione is Cc1cc(C)c(C2C(=O)CC(C(C)CSc3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)OC2=O)c(C)c1.
What is the InChIKey of 6-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
The InChIKey is UNSWUHNSONLDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F7O3S/c1-13-9-14(2)21(15(3)10-13)22-19(34)11-20(36-23(22)35)16(4)12-37-18-7-5-17(6-8-18)24(27,25(28,29)30)26(31,32)33/h5-10,16,20,22H,11-12H2,1-4H3.
What are the key properties of 6-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione?
6-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione has a molecular weight of 550.54 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylpropan-2-yl]-3-(2,4,6-trimethylphenyl)oxane-2,4-dione is sourced from PubChem (CID 123280867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).