(R)-cyclohexyl-[5-[[3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol;2-hydroxyethanesulfonate

C32H41FN2O7S — CID 87301141

About (R)-cyclohexyl-[5-[[3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol;2-hydroxyethanesulfonate

(R)-cyclohexyl-[5-[[3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol;2-hydroxyethanesulfonate (PubChem CID 87301141) has the molecular formula C32H41FN2O7S and a molecular weight of 616.75 g/mol. Its IUPAC name is (R)-cyclohexyl-[5-[[3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol;2-hydroxyethanesulfonate.

Molecular Properties

• Compound Name: (R)-cyclohexyl-[5-[[3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol;2-hydroxyethanesulfonate
• PubChem CID: 87301141
• Molecular Formula: C32H41FN2O7S
• Molecular Weight: 616.75 g/mol
• Exact Mass: 616.26
• IUPAC Name: (R)-cyclohexyl-[5-[[3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol;2-hydroxyethanesulfonate
• SMILES: O=S(=O)([O-])CCO.O[C@](c1ccccc1)(c1cc(C[N+]23CCC(CC2)C(Oc2cccc(F)c2)C3)on1)C1CCCCC1
• InChI: InChI=1S/C30H36FN2O3.C2H6O4S/c31-25-12-7-13-26(18-25)35-28-21-33(16-14-22(28)15-17-33)20-27-19-29(32-36-27)30(34,23-8-3-1-4-9-23)24-10-5-2-6-11-24;3-1-2-7(4,5)6/h1,3-4,7-9,12-13,18-19,22,24,28,34H,2,5-6,10-11,14-17,20-21H2;3H,1-2H2,(H,4,5,6)/q+1;/p-1/t22?,28?,30-,33?;/m0./s1
• InChIKey: PWAFVGLTSFBGSO-NDBBQMFISA-M
• XLogP: 4.34
• TPSA: 132.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.75
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-cyclohexyl-[5-[[3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol;2-hydroxyethanesulfonate?

The IUPAC name of (R)-cyclohexyl-[5-[[3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol;2-hydroxyethanesulfonate (CID 87301141) is (R)-cyclohexyl-[5-[[3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol;2-hydroxyethanesulfonate.

What is the SMILES notation for (R)-cyclohexyl-[5-[[3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol;2-hydroxyethanesulfonate?

The canonical SMILES for (R)-cyclohexyl-[5-[[3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol;2-hydroxyethanesulfonate is O=S(=O)([O-])CCO.O[C@](c1ccccc1)(c1cc(C[N+]23CCC(CC2)C(Oc2cccc(F)c2)C3)on1)C1CCCCC1.

What is the InChIKey of (R)-cyclohexyl-[5-[[3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol;2-hydroxyethanesulfonate?

The InChIKey is PWAFVGLTSFBGSO-NDBBQMFISA-M. The full InChI is InChI=1S/C30H36FN2O3.C2H6O4S/c31-25-12-7-13-26(18-25)35-28-21-33(16-14-22(28)15-17-33)20-27-19-29(32-36-27)30(34,23-8-3-1-4-9-23)24-10-5-2-6-11-24;3-1-2-7(4,5)6/h1,3-4,7-9,12-13,18-19,22,24,28,34H,2,5-6,10-11,14-17,20-21H2;3H,1-2H2,(H,4,5,6)/q+1;/p-1/t22?,28?,30-,33?;/m0./s1.

What are the key properties of (R)-cyclohexyl-[5-[[3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol;2-hydroxyethanesulfonate?

(R)-cyclohexyl-[5-[[3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol;2-hydroxyethanesulfonate has a molecular weight of 616.75 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-cyclohexyl-[5-[[3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2-oxazol-3-yl]-phenylmethanol;2-hydroxyethanesulfonate is sourced from PubChem (CID 87301141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).