1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

C130H84F36O21S7 — CID 158498674

About 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 158498674) has the molecular formula C130H84F36O21S7 and a molecular weight of 2890.48 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-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-7-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• PubChem CID: 158498674
• Molecular Formula: C130H84F36O21S7
• Molecular Weight: 2890.48 g/mol
• Exact Mass: 2888.30
• IUPAC Name: 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• SMILES: Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)S3)cc1.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)S3)cc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1cccc(F)c1.O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OC(F)(F)C(F)(F)S2.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OC(F)(F)C(F)(F)S2
• InChI: InChI=1S/2C19H11F7O3S.2C19H14F4O3S.2C18H11F5O3S.C18H12F4O3S/c20-17(21,22)12-3-1-2-10(8-12)13(27)5-6-14(28)11-4-7-16-15(9-11)29-18(23,24)19(25,26)30-16;20-17(21,22)12-4-2-1-3-11(12)14(28)7-6-13(27)10-5-8-16-15(9-10)29-18(23,24)19(25,26)30-16;2*1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-17-16(10-13)26-18(20,21)19(22,23)27-17;19-12-3-1-2-10(8-12)13(24)5-6-14(25)11-4-7-16-15(9-11)26-17(20,21)18(22,23)27-16;19-12-4-2-1-3-11(12)14(25)7-6-13(24)10-5-8-16-15(9-10)26-17(20,21)18(22,23)27-16;19-17(20)18(21,22)26-16-10-12(6-9-15(16)25-17)14(24)8-7-13(23)11-4-2-1-3-5-11/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;1-6,9-10H,7-8H2
• InChIKey: HJPOWKZODJIPPM-UHFFFAOYSA-N
• XLogP: 39.35
• TPSA: 303.59 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2890.48
LogP ≤ 5	39.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

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-7-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-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-7-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 158498674) is 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-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-7-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-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-7-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)S3)cc1.Cc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)S3)cc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1cccc(F)c1.O=C(CCC(=O)c1ccc2c(c1)SC(F)(F)C(F)(F)O2)c1ccccc1.O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)OC(F)(F)C(F)(F)S2.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OC(F)(F)C(F)(F)S2.

What is the InChIKey of 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The InChIKey is HJPOWKZODJIPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H11F7O3S.2C19H14F4O3S.2C18H11F5O3S.C18H12F4O3S/c20-17(21,22)12-3-1-2-10(8-12)13(27)5-6-14(28)11-4-7-16-15(9-11)29-18(23,24)19(25,26)30-16;20-17(21,22)12-4-2-1-3-11(12)14(28)7-6-13(27)10-5-8-16-15(9-10)29-18(23,24)19(25,26)30-16;2*1-11-2-4-12(5-3-11)14(24)7-8-15(25)13-6-9-17-16(10-13)26-18(20,21)19(22,23)27-17;19-12-3-1-2-10(8-12)13(24)5-6-14(25)11-4-7-16-15(9-11)26-17(20,21)18(22,23)27-16;19-12-4-2-1-3-11(12)14(25)7-6-13(24)10-5-8-16-15(9-10)26-17(20,21)18(22,23)27-16;19-17(20)18(21,22)26-16-10-12(6-9-15(16)25-17)14(24)8-7-13(23)11-4-2-1-3-5-11/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;1-6,9-10H,7-8H2.

What are the key properties of 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 2890.48 g/mol, XLogP of 39.35, 35 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;bis(1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 158498674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).