6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C33H43F6NO3S — CID 56591515

About 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 56591515) has the molecular formula C33H43F6NO3S and a molecular weight of 647.77 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 56591515
• Molecular Formula: C33H43F6NO3S
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.29
• IUPAC Name: 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: CN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C33H43F6NO3S/c1-40(21-6-7-22-44(42,43)23-9-19-32(35,36)33(37,38)39)20-5-3-2-4-11-31-29(25-13-15-27(34)16-14-25)12-8-10-26-24-28(41)17-18-30(26)31/h13-18,24,41H,2-12,19-23H2,1H3
• InChIKey: FCKNTJWSXTVASH-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	8.83
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-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 56591515) is 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

What is the SMILES notation for 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The canonical SMILES for 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CN(CCCCCCC1=C(c2ccc(F)cc2)CCCc2cc(O)ccc21)CCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F.

What is the InChIKey of 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is FCKNTJWSXTVASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F6NO3S/c1-40(21-6-7-22-44(42,43)23-9-19-32(35,36)33(37,38)39)20-5-3-2-4-11-31-29(25-13-15-27(34)16-14-25)12-8-10-26-24-28(41)17-18-30(26)31/h13-18,24,41H,2-12,19-23H2,1H3.

What are the key properties of 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 647.77 g/mol, XLogP of 8.83, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluorophenyl)-5-[6-[methyl-[4-(4,4,5,5,5-pentafluoropentylsulfonyl)butyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 56591515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).