2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one

C27H19F8NO5S — CID 122679239

About 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one

2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one (PubChem CID 122679239) has the molecular formula C27H19F8NO5S and a molecular weight of 621.50 g/mol. Its IUPAC name is 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one.

Molecular Properties

• Compound Name: 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one
• PubChem CID: 122679239
• Molecular Formula: C27H19F8NO5S
• Molecular Weight: 621.50 g/mol
• Exact Mass: 621.09
• IUPAC Name: 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one
• SMILES: O=C(c1cc(=O)cco1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C27H19F8NO5S/c28-18-4-6-20(7-5-18)42(39,40)24-14-36(23(38)22-12-19(37)9-10-41-22)13-17(24)2-1-15-11-16(3-8-21(15)24)25(29,26(30,31)32)27(33,34)35/h3-12,17H,1-2,13-14H2
• InChIKey: LQHMVONMQMTMHJ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 84.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.50
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one?

The IUPAC name of 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one (CID 122679239) is 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one.

What is the SMILES notation for 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one?

The canonical SMILES for 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one is O=C(c1cc(=O)cco1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1.

What is the InChIKey of 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one?

The InChIKey is LQHMVONMQMTMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F8NO5S/c28-18-4-6-20(7-5-18)42(39,40)24-14-36(23(38)22-12-19(37)9-10-41-22)13-17(24)2-1-15-11-16(3-8-21(15)24)25(29,26(30,31)32)27(33,34)35/h3-12,17H,1-2,13-14H2.

What are the key properties of 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one?

2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one has a molecular weight of 621.50 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one is sourced from PubChem (CID 122679239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).