1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione

C128H89F28NO23S7 — CID 161183252

About 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione

1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione (PubChem CID 161183252) has the molecular formula C128H89F28NO23S7 and a molecular weight of 2765.52 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
• PubChem CID: 161183252
• Molecular Formula: C128H89F28NO23S7
• Molecular Weight: 2765.52 g/mol
• Exact Mass: 2763.34
• IUPAC Name: 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
• SMILES: COc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)S3)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2.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)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1ccccc1.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OC(F)(F)C(F)(F)S2
• InChI: InChI=1S/2C19H14F4O4S.C19H14F4O3S.3C18H12F4O3S.C17H11F4NO3S/c1-26-13-4-2-3-11(9-13)14(24)6-7-15(25)12-5-8-17-16(10-12)27-18(20,21)19(22,23)28-17;1-26-15-5-3-2-4-12(15)14(25)8-7-13(24)11-6-9-17-16(10-11)27-18(20,21)19(22,23)28-17;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;3*19-17(20)18(21,22)26-16-9-6-12(10-15(16)25-17)14(24)8-7-13(23)11-4-2-1-3-5-11;18-16(19)17(20,21)26-15-7-4-10(9-14(15)25-16)12(23)5-6-13(24)11-3-1-2-8-22-11/h2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3;2-6,9-10H,7-8H2,1H3;3*1-6,9-10H,7-8H2;1-4,7-9H,5-6H2
• InChIKey: USTFRNNLWIZZNF-UHFFFAOYSA-N
• XLogP: 36.14
• TPSA: 334.94 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 37
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2765.52
LogP ≤ 5	36.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?

The IUPAC name of 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione (CID 161183252) is 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione.

What is the SMILES notation for 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?

The canonical SMILES for 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione is COc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)S3)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2.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)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1ccccc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)S2)c1ccccc1.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OC(F)(F)C(F)(F)S2.

What is the InChIKey of 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?

The InChIKey is USTFRNNLWIZZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14F4O4S.C19H14F4O3S.3C18H12F4O3S.C17H11F4NO3S/c1-26-13-4-2-3-11(9-13)14(24)6-7-15(25)12-5-8-17-16(10-12)27-18(20,21)19(22,23)28-17;1-26-15-5-3-2-4-12(15)14(25)8-7-13(24)11-6-9-17-16(10-11)27-18(20,21)19(22,23)28-17;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;3*19-17(20)18(21,22)26-16-9-6-12(10-15(16)25-17)14(24)8-7-13(23)11-4-2-1-3-5-11;18-16(19)17(20,21)26-15-7-4-10(9-14(15)25-16)12(23)5-6-13(24)11-3-1-2-8-22-11/h2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3;2-6,9-10H,7-8H2,1H3;3*1-6,9-10H,7-8H2;1-4,7-9H,5-6H2.

What are the key properties of 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?

1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione has a molecular weight of 2765.52 g/mol, XLogP of 36.14, 37 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;1-(4-methylphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione;tris(1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione);1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione is sourced from PubChem (CID 161183252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).