1,1,1,4,4,4-hexafluoro-3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxy)butane-2-sulfonic acid

C25H16F6O5S — CID 176635082

About 1,1,1,4,4,4-hexafluoro-3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxy)butane-2-sulfonic acid

1,1,1,4,4,4-hexafluoro-3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxy)butane-2-sulfonic acid (PubChem CID 176635082) has the molecular formula C25H16F6O5S and a molecular weight of 542.45 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluoro-3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxy)butane-2-sulfonic acid.

Molecular Properties

• Compound Name: 1,1,1,4,4,4-hexafluoro-3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxy)butane-2-sulfonic acid
• PubChem CID: 176635082
• Molecular Formula: C25H16F6O5S
• Molecular Weight: 542.45 g/mol
• Exact Mass: 542.06
• IUPAC Name: 1,1,1,4,4,4-hexafluoro-3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxy)butane-2-sulfonic acid
• SMILES: O=C(OC(C(C(F)(F)F)S(=O)(=O)O)C(F)(F)F)C12c3ccccc3C(c3ccccc31)c1ccccc12
• InChI: InChI=1S/C25H16F6O5S/c26-24(27,28)20(21(25(29,30)31)37(33,34)35)36-22(32)23-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)23)15-9-3-6-12-18(15)23/h1-12,19-21H,(H,33,34,35)
• InChIKey: VWYVVAXJNLZEJC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.45
LogP ≤ 5	5.12
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 1,1,1,4,4,4-hexafluoro-3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxy)butane-2-sulfonic acid?

The IUPAC name of 1,1,1,4,4,4-hexafluoro-3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxy)butane-2-sulfonic acid (CID 176635082) is 1,1,1,4,4,4-hexafluoro-3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxy)butane-2-sulfonic acid.

What is the SMILES notation for 1,1,1,4,4,4-hexafluoro-3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxy)butane-2-sulfonic acid?

The canonical SMILES for 1,1,1,4,4,4-hexafluoro-3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxy)butane-2-sulfonic acid is O=C(OC(C(C(F)(F)F)S(=O)(=O)O)C(F)(F)F)C12c3ccccc3C(c3ccccc31)c1ccccc12.

What is the InChIKey of 1,1,1,4,4,4-hexafluoro-3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxy)butane-2-sulfonic acid?

The InChIKey is VWYVVAXJNLZEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6O5S/c26-24(27,28)20(21(25(29,30)31)37(33,34)35)36-22(32)23-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)23)15-9-3-6-12-18(15)23/h1-12,19-21H,(H,33,34,35).

What are the key properties of 1,1,1,4,4,4-hexafluoro-3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxy)butane-2-sulfonic acid?

1,1,1,4,4,4-hexafluoro-3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxy)butane-2-sulfonic acid has a molecular weight of 542.45 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,4,4,4-hexafluoro-3-(pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carbonyloxy)butane-2-sulfonic acid is sourced from PubChem (CID 176635082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).