4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

C33H33F6NO7S — CID 162597495

About 4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 162597495) has the molecular formula C33H33F6NO7S and a molecular weight of 701.68 g/mol. Its IUPAC name is 4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 162597495
• Molecular Formula: C33H33F6NO7S
• Molecular Weight: 701.68 g/mol
• Exact Mass: 701.19
• IUPAC Name: 4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: C=C(C)c1ccc(S(=O)(=O)C23CCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)C2COc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc23)cc1
• InChI: InChI=1S/C33H33F6NO7S/c1-19(2)20-3-6-22(7-4-20)48(45,46)30-15-16-40(26(41)28-9-12-29(13-10-28,14-11-28)27(42)43)25(30)18-47-24-17-21(5-8-23(24)30)31(44,32(34,35)36)33(37,38)39/h3-8,17,25,44H,1,9-16,18H2,2H3,(H,42,43)
• InChIKey: FZRNHFYSFJJVPA-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 121.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.68
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 162597495) is 4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is C=C(C)c1ccc(S(=O)(=O)C23CCN(C(=O)C45CCC(C(=O)O)(CC4)CC5)C2COc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc23)cc1.

What is the InChIKey of 4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is FZRNHFYSFJJVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F6NO7S/c1-19(2)20-3-6-22(7-4-20)48(45,46)30-15-16-40(26(41)28-9-12-29(13-10-28,14-11-28)27(42)43)25(30)18-47-24-17-21(5-8-23(24)30)31(44,32(34,35)36)33(37,38)39/h3-8,17,25,44H,1,9-16,18H2,2H3,(H,42,43).

What are the key properties of 4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 701.68 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-9b-(4-prop-1-en-2-ylphenyl)sulfonyl-1,2,3a,4-tetrahydrochromeno[3,4-b]pyrrole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 162597495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).