(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole

C27H21F7INO2S — CID 122680770

About (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole

(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole (PubChem CID 122680770) has the molecular formula C27H21F7INO2S and a molecular weight of 683.43 g/mol. Its IUPAC name is (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole.

Molecular Properties

• Compound Name: (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole
• PubChem CID: 122680770
• Molecular Formula: C27H21F7INO2S
• Molecular Weight: 683.43 g/mol
• Exact Mass: 683.02
• IUPAC Name: (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole
• SMILES: O=S(=O)(c1ccc(I)cc1)[C@@]12CCN(c3ccccc3)[C@@H]1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12
• InChI: InChI=1S/C27H21F7INO2S/c28-25(26(29,30)31,27(32,33)34)18-7-12-22-17(16-18)6-13-23-24(22,14-15-36(23)20-4-2-1-3-5-20)39(37,38)21-10-8-19(35)9-11-21/h1-5,7-12,16,23H,6,13-15H2/t23-,24-/m1/s1
• InChIKey: VOLMUCSHIVJXSN-DNQXCXABSA-N
• XLogP: 7.47
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.43
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole?

The IUPAC name of (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole (CID 122680770) is (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole.

What is the SMILES notation for (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole?

The canonical SMILES for (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole is O=S(=O)(c1ccc(I)cc1)[C@@]12CCN(c3ccccc3)[C@@H]1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12.

What is the InChIKey of (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole?

The InChIKey is VOLMUCSHIVJXSN-DNQXCXABSA-N. The full InChI is InChI=1S/C27H21F7INO2S/c28-25(26(29,30)31,27(32,33)34)18-7-12-22-17(16-18)6-13-23-24(22,14-15-36(23)20-4-2-1-3-5-20)39(37,38)21-10-8-19(35)9-11-21/h1-5,7-12,16,23H,6,13-15H2/t23-,24-/m1/s1.

What are the key properties of (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole?

(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole has a molecular weight of 683.43 g/mol, XLogP of 7.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole is sourced from PubChem (CID 122680770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).