2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C24H23F5O5S — CID 176635040

About 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 176635040) has the molecular formula C24H23F5O5S and a molecular weight of 518.50 g/mol. Its IUPAC name is 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
• PubChem CID: 176635040
• Molecular Formula: C24H23F5O5S
• Molecular Weight: 518.50 g/mol
• Exact Mass: 518.12
• IUPAC Name: 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
• SMILES: CC(C)(C)C1C2c3ccccc3C(c3ccccc32)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
• InChI: InChI=1S/C24H23F5O5S/c1-22(2,3)19-17-14-10-6-4-8-12(14)16(13-9-5-7-11-15(13)17)18(19)20(30)34-21(23(25,26)27)24(28,29)35(31,32)33/h4-11,16-19,21H,1-3H3,(H,31,32,33)
• InChIKey: NRZSYJUOFHCPTN-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.50
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?

The IUPAC name of 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 176635040) is 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

What is the SMILES notation for 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?

The canonical SMILES for 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is CC(C)(C)C1C2c3ccccc3C(c3ccccc32)C1C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.

What is the InChIKey of 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?

The InChIKey is NRZSYJUOFHCPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5O5S/c1-22(2,3)19-17-14-10-6-4-8-12(14)16(13-9-5-7-11-15(13)17)18(19)20(30)34-21(23(25,26)27)24(28,29)35(31,32)33/h4-11,16-19,21H,1-3H3,(H,31,32,33).

What are the key properties of 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?

2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 518.50 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 176635040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).