6-(3-fluorophenyl)-5-[6-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C35H45F6NO3S — CID 123363061

About 6-(3-fluorophenyl)-5-[6-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(3-fluorophenyl)-5-[6-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 123363061) has the molecular formula C35H45F6NO3S and a molecular weight of 673.80 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-5-[6-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 6-(3-fluorophenyl)-5-[6-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 123363061
• Molecular Formula: C35H45F6NO3S
• Molecular Weight: 673.80 g/mol
• Exact Mass: 673.30
• IUPAC Name: 6-(3-fluorophenyl)-5-[6-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: O=S(=O)(CCCC1CCCN1CCCCCCC1=C(c2cccc(F)c2)CCCc2cc(O)ccc21)CCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C35H45F6NO3S/c36-28-12-5-10-26(24-28)31-16-6-11-27-25-30(43)17-18-32(27)33(31)15-3-1-2-4-20-42-21-7-13-29(42)14-8-22-46(44,45)23-9-19-34(37,38)35(39,40)41/h5,10,12,17-18,24-25,29,43H,1-4,6-9,11,13-16,19-23H2
• InChIKey: WMTQZBMKYOLNPC-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.80
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-5-[6-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 6-(3-fluorophenyl)-5-[6-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 123363061) is 6-(3-fluorophenyl)-5-[6-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

What is the SMILES notation for 6-(3-fluorophenyl)-5-[6-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The canonical SMILES for 6-(3-fluorophenyl)-5-[6-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is O=S(=O)(CCCC1CCCN1CCCCCCC1=C(c2cccc(F)c2)CCCc2cc(O)ccc21)CCCC(F)(F)C(F)(F)F.

What is the InChIKey of 6-(3-fluorophenyl)-5-[6-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is WMTQZBMKYOLNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F6NO3S/c36-28-12-5-10-26(24-28)31-16-6-11-27-25-30(43)17-18-32(27)33(31)15-3-1-2-4-20-42-21-7-13-29(42)14-8-22-46(44,45)23-9-19-34(37,38)35(39,40)41/h5,10,12,17-18,24-25,29,43H,1-4,6-9,11,13-16,19-23H2.

What are the key properties of 6-(3-fluorophenyl)-5-[6-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

6-(3-fluorophenyl)-5-[6-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 673.80 g/mol, XLogP of 9.37, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-fluorophenyl)-5-[6-[2-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]pyrrolidin-1-yl]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 123363061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).