6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C32H40F7NO3S — CID 56591508

About 6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 56591508) has the molecular formula C32H40F7NO3S and a molecular weight of 651.73 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 56591508
• Molecular Formula: C32H40F7NO3S
• Molecular Weight: 651.73 g/mol
• Exact Mass: 651.26
• IUPAC Name: 6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: CN(CCCCCCC1=C(c2ccc(F)c(F)c2)CCCc2cc(O)ccc21)CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C32H40F7NO3S/c1-40(18-8-20-44(42,43)19-7-16-31(35,36)32(37,38)39)17-5-3-2-4-10-28-26(24-12-15-29(33)30(34)22-24)11-6-9-23-21-25(41)13-14-27(23)28/h12-15,21-22,41H,2-11,16-20H2,1H3
• InChIKey: ZCRIYIOSTPVNEH-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.73
LogP ≤ 5	8.58
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-(3,4-difluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 56591508) is 6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

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

The canonical SMILES for 6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is CN(CCCCCCC1=C(c2ccc(F)c(F)c2)CCCc2cc(O)ccc21)CCCS(=O)(=O)CCCC(F)(F)C(F)(F)F.

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

The InChIKey is ZCRIYIOSTPVNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F7NO3S/c1-40(18-8-20-44(42,43)19-7-16-31(35,36)32(37,38)39)17-5-3-2-4-10-28-26(24-12-15-29(33)30(34)22-24)11-6-9-23-21-25(41)13-14-27(23)28/h12-15,21-22,41H,2-11,16-20H2,1H3.

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

6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 651.73 g/mol, XLogP of 8.58, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4-difluorophenyl)-5-[6-[methyl-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]amino]hexyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 56591508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).