5-[6-[2-hydroxyethyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol

C31H42F3NO5S — CID 71585000

About 5-[6-[2-hydroxyethyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol

5-[6-[2-hydroxyethyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 71585000) has the molecular formula C31H42F3NO5S and a molecular weight of 597.74 g/mol. Its IUPAC name is 5-[6-[2-hydroxyethyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 5-[6-[2-hydroxyethyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 71585000
• Molecular Formula: C31H42F3NO5S
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.27
• IUPAC Name: 5-[6-[2-hydroxyethyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: O=S(=O)(CCCN(CCO)CCCCCCC1=C(c2cccc(O)c2)CCCc2cc(O)ccc21)CCC(F)(F)F
• InChI: InChI=1S/C31H42F3NO5S/c32-31(33,34)15-21-41(39,40)20-7-17-35(18-19-36)16-4-2-1-3-11-30-28(24-8-5-10-26(37)22-24)12-6-9-25-23-27(38)13-14-29(25)30/h5,8,10,13-14,22-23,36-38H,1-4,6-7,9,11-12,15-21H2
• InChIKey: IXXJJVMKOADNFB-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 98.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-hydroxyethyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 5-[6-[2-hydroxyethyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 71585000) is 5-[6-[2-hydroxyethyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol.

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

The canonical SMILES for 5-[6-[2-hydroxyethyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is O=S(=O)(CCCN(CCO)CCCCCCC1=C(c2cccc(O)c2)CCCc2cc(O)ccc21)CCC(F)(F)F.

What is the InChIKey of 5-[6-[2-hydroxyethyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is IXXJJVMKOADNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3NO5S/c32-31(33,34)15-21-41(39,40)20-7-17-35(18-19-36)16-4-2-1-3-11-30-28(24-8-5-10-26(37)22-24)12-6-9-25-23-27(38)13-14-29(25)30/h5,8,10,13-14,22-23,36-38H,1-4,6-7,9,11-12,15-21H2.

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

5-[6-[2-hydroxyethyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 597.74 g/mol, XLogP of 6.35, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[2-hydroxyethyl-[3-(3,3,3-trifluoropropylsulfonyl)propyl]amino]hexyl]-6-(3-hydroxyphenyl)-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 71585000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).