[6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate

C24H28F3NO5S — CID 18007391

IUPAC[6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate
SMILESCC(C)(CC1CCCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)OC(=O)NCc1ccccc1
InChIInChI=1S/C24H28F3NO5S/c1-23(2,32-22(29)28-16-17-7-4-3-5-8-17)15-18-9-6-10-19-11-12-21(14-20(19)13-18)33-34(30,31)24(25,26)27/h3-5,7-8,11-12,14,18H,6,9-10,13,15-16H2,1-2H3,(H,28,29)
InChIKeyHEVPZOPIBVNZRT-UHFFFAOYSA-N
MW499.55 g/mol
LogP5.51
Rot. Bonds7

About [6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate

[6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate (PubChem CID 18007391) has the molecular formula C24H28F3NO5S and a molecular weight of 499.55 g/mol. Its IUPAC name is [6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate
PubChem CID18007391
Molecular FormulaC24H28F3NO5S
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Name[6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate
SMILESCC(C)(CC1CCCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)OC(=O)NCc1ccccc1
InChIInChI=1S/C24H28F3NO5S/c1-23(2,32-22(29)28-16-17-7-4-3-5-8-17)15-18-9-6-10-19-11-12-21(14-20(19)13-18)33-34(30,31)24(25,26)27/h3-5,7-8,11-12,14,18H,6,9-10,13,15-16H2,1-2H3,(H,28,29)
InChIKeyHEVPZOPIBVNZRT-UHFFFAOYSA-N
XLogP5.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate (CID 18007391) is [6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate is CC(C)(CC1CCCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)OC(=O)NCc1ccccc1.
What is the InChIKey of [6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate?
The InChIKey is HEVPZOPIBVNZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO5S/c1-23(2,32-22(29)28-16-17-7-4-3-5-8-17)15-18-9-6-10-19-11-12-21(14-20(19)13-18)33-34(30,31)24(25,26)27/h3-5,7-8,11-12,14,18H,6,9-10,13,15-16H2,1-2H3,(H,28,29).
What are the key properties of [6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate?
[6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate has a molecular weight of 499.55 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18007391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).