4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

C27H22F4O5S — CID 176879838

About 4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 176879838) has the molecular formula C27H22F4O5S and a molecular weight of 534.53 g/mol. Its IUPAC name is 4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
• PubChem CID: 176879838
• Molecular Formula: C27H22F4O5S
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.11
• IUPAC Name: 4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
• SMILES: CC(C)(C)C1C2c3ccccc3C(c3ccccc32)C1C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
• InChI: InChI=1S/C27H22F4O5S/c1-27(2,3)19-17-14-10-6-4-8-12(14)16(13-9-5-7-11-15(13)17)18(19)26(32)36-24-20(28)22(30)25(37(33,34)35)23(31)21(24)29/h4-11,16-19H,1-3H3,(H,33,34,35)
• InChIKey: YLZCWFICJLTHCO-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?

The IUPAC name of 4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 176879838) is 4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

What is the SMILES notation for 4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?

The canonical SMILES for 4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is CC(C)(C)C1C2c3ccccc3C(c3ccccc32)C1C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.

What is the InChIKey of 4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?

The InChIKey is YLZCWFICJLTHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F4O5S/c1-27(2,3)19-17-14-10-6-4-8-12(14)16(13-9-5-7-11-15(13)17)18(19)26(32)36-24-20(28)22(30)25(37(33,34)35)23(31)21(24)29/h4-11,16-19H,1-3H3,(H,33,34,35).

What are the key properties of 4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?

4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 534.53 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 176879838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).