3,3,3-trifluoro-2-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)adamantane-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

C32H30F6O7S — CID 176634927

About 3,3,3-trifluoro-2-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)adamantane-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)adamantane-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 176634927) has the molecular formula C32H30F6O7S and a molecular weight of 672.64 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)adamantane-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)adamantane-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
• PubChem CID: 176634927
• Molecular Formula: C32H30F6O7S
• Molecular Weight: 672.64 g/mol
• Exact Mass: 672.16
• IUPAC Name: 3,3,3-trifluoro-2-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)adamantane-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
• SMILES: O=C(OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)(C3)C2)C1CC2c3ccccc3C1c1ccccc12
• InChI: InChI=1S/C32H30F6O7S/c33-31(34,35)30(32(36,37)38,16-46(41,42)43)45-27(40)28-11-17-9-18(12-28)14-29(13-17,15-28)44-26(39)24-10-23-19-5-1-3-7-21(19)25(24)22-8-4-2-6-20(22)23/h1-8,17-18,23-25H,9-16H2,(H,41,42,43)
• InChIKey: SCQXKZMZDSSZIP-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.64
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)adamantane-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

The IUPAC name of 3,3,3-trifluoro-2-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)adamantane-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid (CID 176634927) is 3,3,3-trifluoro-2-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)adamantane-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid.

What is the SMILES notation for 3,3,3-trifluoro-2-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)adamantane-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

The canonical SMILES for 3,3,3-trifluoro-2-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)adamantane-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is O=C(OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)(C3)C2)C1CC2c3ccccc3C1c1ccccc12.

What is the InChIKey of 3,3,3-trifluoro-2-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)adamantane-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

The InChIKey is SCQXKZMZDSSZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6O7S/c33-31(34,35)30(32(36,37)38,16-46(41,42)43)45-27(40)28-11-17-9-18(12-28)14-29(13-17,15-28)44-26(39)24-10-23-19-5-1-3-7-21(19)25(24)22-8-4-2-6-20(22)23/h1-8,17-18,23-25H,9-16H2,(H,41,42,43).

What are the key properties of 3,3,3-trifluoro-2-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)adamantane-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid?

3,3,3-trifluoro-2-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)adamantane-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 672.64 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-[3-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)adamantane-1-carbonyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 176634927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).