4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid

C28H19F8NO6S — CID 122678808

About 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid

4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid (PubChem CID 122678808) has the molecular formula C28H19F8NO6S and a molecular weight of 649.51 g/mol. Its IUPAC name is 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid
• PubChem CID: 122678808
• Molecular Formula: C28H19F8NO6S
• Molecular Weight: 649.51 g/mol
• Exact Mass: 649.08
• IUPAC Name: 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid
• SMILES: O=C(O)c1ccc(C(=O)N2CCC3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4OCC23)cc1
• InChI: InChI=1S/C28H19F8NO6S/c29-18-6-8-19(9-7-18)44(41,42)25-11-12-37(23(38)15-1-3-16(4-2-15)24(39)40)22(25)14-43-21-13-17(5-10-20(21)25)26(30,27(31,32)33)28(34,35)36/h1-10,13,22H,11-12,14H2,(H,39,40)
• InChIKey: ILAQGJPMXAMLFT-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.51
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid?

The IUPAC name of 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid (CID 122678808) is 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid.

What is the SMILES notation for 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid?

The canonical SMILES for 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)N2CCC3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4OCC23)cc1.

What is the InChIKey of 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid?

The InChIKey is ILAQGJPMXAMLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F8NO6S/c29-18-6-8-19(9-7-18)44(41,42)25-11-12-37(23(38)15-1-3-16(4-2-15)24(39)40)22(25)14-43-21-13-17(5-10-20(21)25)26(30,27(31,32)33)28(34,35)36/h1-10,13,22H,11-12,14H2,(H,39,40).

What are the key properties of 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid?

4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid has a molecular weight of 649.51 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]benzoic acid is sourced from PubChem (CID 122678808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).