1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione

C19H11F7O3S — CID 90363479

IUPAC1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H11F7O3S/c20-17(21,22)12-4-1-10(2-5-12)13(27)6-7-14(28)11-3-8-16-15(9-11)29-18(23,24)19(25,26)30-16/h1-5,8-9H,6-7H2
InChIKeyUGINVVPRQOJQKC-UHFFFAOYSA-N
MW452.35 g/mol
LogP6.22
Rot. Bonds5

About 1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione

1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 90363479) has the molecular formula C19H11F7O3S and a molecular weight of 452.35 g/mol. Its IUPAC name is 1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID90363479
Molecular FormulaC19H11F7O3S
Molecular Weight452.35 g/mol
Exact Mass452.03
IUPAC Name1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H11F7O3S/c20-17(21,22)12-4-1-10(2-5-12)13(27)6-7-14(28)11-3-8-16-15(9-11)29-18(23,24)19(25,26)30-16/h1-5,8-9H,6-7H2
InChIKeyUGINVVPRQOJQKC-UHFFFAOYSA-N
XLogP6.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (CID 90363479) is 1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is UGINVVPRQOJQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F7O3S/c20-17(21,22)12-4-1-10(2-5-12)13(27)6-7-14(28)11-3-8-16-15(9-11)29-18(23,24)19(25,26)30-16/h1-5,8-9H,6-7H2.
What are the key properties of 1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 452.35 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 90363479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).