[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate

C24H28F3NO5S — CID 18007307

About [6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate

[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate (PubChem CID 18007307) has the molecular formula C24H28F3NO5S and a molecular weight of 499.55 g/mol. Its IUPAC name is [6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate
• PubChem CID: 18007307
• Molecular Formula: C24H28F3NO5S
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.16
• IUPAC Name: [6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate
• SMILES: CC(C)(C)OC(=O)N(Cc1ccccc1)C1CCCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
• InChI: InChI=1S/C24H28F3NO5S/c1-23(2,3)32-22(29)28(16-17-8-5-4-6-9-17)20-11-7-10-18-12-13-21(15-19(18)14-20)33-34(30,31)24(25,26)27/h4-6,8-9,12-13,15,20H,7,10-11,14,16H2,1-3H3
• InChIKey: CUUMTLKBPXTTFM-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate?

The IUPAC name of [6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate (CID 18007307) is [6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate.

What is the SMILES notation for [6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate?

The canonical SMILES for [6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N(Cc1ccccc1)C1CCCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.

What is the InChIKey of [6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate?

The InChIKey is CUUMTLKBPXTTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO5S/c1-23(2,3)32-22(29)28(16-17-8-5-4-6-9-17)20-11-7-10-18-12-13-21(15-19(18)14-20)33-34(30,31)24(25,26)27/h4-6,8-9,12-13,15,20H,7,10-11,14,16H2,1-3H3.

What are the key properties of [6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate?

[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate has a molecular weight of 499.55 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18007307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).