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

C75H54F16O14S4 — CID 159259424

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;1-phenyl-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;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione (PubChem CID 159259424) has the molecular formula C75H54F16O14S4 and a molecular weight of 1611.48 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;1-phenyl-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;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione
• PubChem CID: 159259424
• Molecular Formula: C75H54F16O14S4
• Molecular Weight: 1611.48 g/mol
• Exact Mass: 1610.21
• 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;1-phenyl-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
• InChI: InChI=1S/2C19H14F4O4S.C19H14F4O3S.C18H12F4O3S/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;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/h2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3;2-6,9-10H,7-8H2,1H3;1-6,9-10H,7-8H2
• InChIKey: KWHYIDBOMYAJAO-UHFFFAOYSA-N
• XLogP: 21.14
• TPSA: 191.94 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1611.48
LogP ≤ 5	21.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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;1-phenyl-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;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione (CID 159259424) 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;1-phenyl-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;1-phenyl-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;1-phenyl-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.

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;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione?

The InChIKey is KWHYIDBOMYAJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14F4O4S.C19H14F4O3S.C18H12F4O3S/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;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/h2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3;2-6,9-10H,7-8H2,1H3;1-6,9-10H,7-8H2.

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;1-phenyl-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;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione has a molecular weight of 1611.48 g/mol, XLogP of 21.14, 22 rotatable bonds, 0 hydrogen bond donors, and 18 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;1-phenyl-4-(2,2,3,3-tetrafluoro-1,4-benzoxathiin-7-yl)butane-1,4-dione is sourced from PubChem (CID 159259424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).