1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione);1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

C112H72F32O18S6 — CID 160828909

About 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione);1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione);1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 160828909) has the molecular formula C112H72F32O18S6 and a molecular weight of 2506.13 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione);1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione);1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• PubChem CID: 160828909
• Molecular Formula: C112H72F32O18S6
• Molecular Weight: 2506.13 g/mol
• Exact Mass: 2504.25
• IUPAC Name: 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione);1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• SMILES: Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)cc1.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)cc1.O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1cccc(F)c1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)SC(F)(F)C(F)(F)O2
• InChI: InChI=1S/2C19H11F7O3S.2C19H14F4O3S.2C18H11F5O3S/c20-17(21,22)12-3-1-2-10(8-12)13(27)5-6-14(28)11-4-7-15-16(9-11)30-19(25,26)18(23,24)29-15;20-17(21,22)12-4-2-1-3-11(12)14(28)7-6-13(27)10-5-8-15-16(9-10)30-19(25,26)18(23,24)29-15;2*1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;19-12-3-1-2-10(8-12)13(24)5-6-14(25)11-4-7-15-16(9-11)27-18(22,23)17(20,21)26-15;19-12-4-2-1-3-11(12)14(25)7-6-13(24)10-5-8-15-16(9-10)27-18(22,23)17(20,21)26-15/h1-4,7-9H,5-6H2;1-5,8-9H,6-7H2;2*2-6,9-10H,7-8H2,1H3;1-4,7-9H,5-6H2;1-5,8-9H,6-7H2
• InChIKey: SGNSFQLGPOQTGR-UHFFFAOYSA-N
• XLogP: 34.15
• TPSA: 260.22 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2506.13
LogP ≤ 5	34.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione);1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The IUPAC name of 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione);1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 160828909) is 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione);1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

What is the SMILES notation for 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione);1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The canonical SMILES for 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione);1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)cc1.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)SC(F)(F)C(F)(F)O3)cc1.O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1cccc(F)c1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)SC(F)(F)C(F)(F)O2.

What is the InChIKey of 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione);1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The InChIKey is SGNSFQLGPOQTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H11F7O3S.2C19H14F4O3S.2C18H11F5O3S/c20-17(21,22)12-3-1-2-10(8-12)13(27)5-6-14(28)11-4-7-15-16(9-11)30-19(25,26)18(23,24)29-15;20-17(21,22)12-4-2-1-3-11(12)14(28)7-6-13(27)10-5-8-15-16(9-10)30-19(25,26)18(23,24)29-15;2*1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-16-17(10-13)27-19(22,23)18(20,21)26-16;19-12-3-1-2-10(8-12)13(24)5-6-14(25)11-4-7-15-16(9-11)27-18(22,23)17(20,21)26-15;19-12-4-2-1-3-11(12)14(25)7-6-13(24)10-5-8-15-16(9-10)27-18(22,23)17(20,21)26-15/h1-4,7-9H,5-6H2;1-5,8-9H,6-7H2;2*2-6,9-10H,7-8H2,1H3;1-4,7-9H,5-6H2;1-5,8-9H,6-7H2.

What are the key properties of 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione);1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione);1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 2506.13 g/mol, XLogP of 34.15, 30 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione);1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 160828909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).