[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl] sulfite

C24H19F7NO5S- — CID 89320012

About [(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl] sulfite

[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl] sulfite (PubChem CID 89320012) has the molecular formula C24H19F7NO5S- and a molecular weight of 566.47 g/mol. Its IUPAC name is [(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl] sulfite.

Molecular Properties

• Compound Name: [(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl] sulfite
• PubChem CID: 89320012
• Molecular Formula: C24H19F7NO5S-
• Molecular Weight: 566.47 g/mol
• Exact Mass: 566.09
• IUPAC Name: [(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl] sulfite
• SMILES: C[C@@H](O[C@H]1CN2C(=O)C=C(OS(=O)[O-])CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H20F7NO5S/c1-12(14-6-15(23(26,27)28)8-16(7-14)24(29,30)31)36-20-11-32-19(9-18(10-21(32)33)37-38(34)35)22(20)13-2-4-17(25)5-3-13/h2-8,10,12,19-20,22H,9,11H2,1H3,(H,34,35)/p-1/t12-,19?,20+,22+/m1/s1
• InChIKey: ZBBIEQYRANRPAO-WMTJTVLCSA-M
• XLogP: 5.40
• TPSA: 78.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.47
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl] sulfite?

The IUPAC name of [(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl] sulfite (CID 89320012) is [(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl] sulfite.

What is the SMILES notation for [(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl] sulfite?

The canonical SMILES for [(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl] sulfite is C[C@@H](O[C@H]1CN2C(=O)C=C(OS(=O)[O-])CC2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl] sulfite?

The InChIKey is ZBBIEQYRANRPAO-WMTJTVLCSA-M. The full InChI is InChI=1S/C24H20F7NO5S/c1-12(14-6-15(23(26,27)28)8-16(7-14)24(29,30)31)36-20-11-32-19(9-18(10-21(32)33)37-38(34)35)22(20)13-2-4-17(25)5-3-13/h2-8,10,12,19-20,22H,9,11H2,1H3,(H,34,35)/p-1/t12-,19?,20+,22+/m1/s1.

What are the key properties of [(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl] sulfite?

[(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl] sulfite has a molecular weight of 566.47 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl] sulfite is sourced from PubChem (CID 89320012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).