ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate

C88H88F4I4O16S4 — CID 157072639

About ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate

ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate (PubChem CID 157072639) has the molecular formula C88H88F4I4O16S4 and a molecular weight of 2113.53 g/mol. Its IUPAC name is ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate
• PubChem CID: 157072639
• Molecular Formula: C88H88F4I4O16S4
• Molecular Weight: 2113.53 g/mol
• Exact Mass: 2112.11
• IUPAC Name: ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate
• SMILES: CCOC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(I)cc3CC[C@@H]12.CCOC(=O)[C@@H]1CC[C@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(I)cc3CC[C@H]12.CCOC(=O)[C@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(I)cc3CC[C@@H]12.CCOC(=O)[C@H]1CC[C@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(I)cc3CC[C@H]12
• InChI: InChI=1S/4C22H22FIO4S/c4*1-2-28-21(25)18-11-12-22(29(26,27)17-7-4-15(23)5-8-17)19-10-6-16(24)13-14(19)3-9-20(18)22/h4*4-8,10,13,18,20H,2-3,9,11-12H2,1H3/t2*18-,20+,22-;2*18-,20-,22+/m1010/s1
• InChIKey: ACPMOKVUAWUIQD-YAUYXWRXSA-N
• XLogP: 18.54
• TPSA: 241.76 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2113.53
LogP ≤ 5	18.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate?

The IUPAC name of ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate (CID 157072639) is ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate.

What is the SMILES notation for ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate?

The canonical SMILES for ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate is CCOC(=O)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(I)cc3CC[C@@H]12.CCOC(=O)[C@@H]1CC[C@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(I)cc3CC[C@H]12.CCOC(=O)[C@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(I)cc3CC[C@@H]12.CCOC(=O)[C@H]1CC[C@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(I)cc3CC[C@H]12.

What is the InChIKey of ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate?

The InChIKey is ACPMOKVUAWUIQD-YAUYXWRXSA-N. The full InChI is InChI=1S/4C22H22FIO4S/c4*1-2-28-21(25)18-11-12-22(29(26,27)17-7-4-15(23)5-8-17)19-10-6-16(24)13-14(19)3-9-20(18)22/h4*4-8,10,13,18,20H,2-3,9,11-12H2,1H3/t2*18-,20+,22-;2*18-,20-,22+/m1010/s1.

What are the key properties of ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate?

ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate has a molecular weight of 2113.53 g/mol, XLogP of 18.54, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate;ethyl (3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalene-3-carboxylate is sourced from PubChem (CID 157072639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).