[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C26H23F12NO6S — CID 155284513

About [(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 155284513) has the molecular formula C26H23F12NO6S and a molecular weight of 705.51 g/mol. Its IUPAC name is [(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 155284513
• Molecular Formula: C26H23F12NO6S
• Molecular Weight: 705.51 g/mol
• Exact Mass: 705.11
• IUPAC Name: [(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: O=S(=O)(OC1[C@@H]2CC[C@H]1CC(OCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C26H23F12NO6S/c27-22(28,24(31,32)33)23(29,30)25(34,35)46(40,41)45-20-13-7-8-14(20)10-15(9-13)42-11-17-19(39-44-21(17)12-5-6-12)16-3-1-2-4-18(16)43-26(36,37)38/h1-4,12-15,20H,5-11H2/t13-,14+,15?,20?
• InChIKey: HOTJAFZNTVIATE-VUFQOXLZSA-N
• XLogP: 7.96
• TPSA: 87.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.51
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of [(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 155284513) is [(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for [(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for [(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(OC1[C@@H]2CC[C@H]1CC(OCc1c(-c3ccccc3OC(F)(F)F)noc1C1CC1)C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is HOTJAFZNTVIATE-VUFQOXLZSA-N. The full InChI is InChI=1S/C26H23F12NO6S/c27-22(28,24(31,32)33)23(29,30)25(34,35)46(40,41)45-20-13-7-8-14(20)10-15(9-13)42-11-17-19(39-44-21(17)12-5-6-12)16-3-1-2-4-18(16)43-26(36,37)38/h1-4,12-15,20H,5-11H2/t13-,14+,15?,20?.

What are the key properties of [(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 705.51 g/mol, XLogP of 7.96, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 155284513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).