3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl sulfate

C27H26F2NO7S- — CID 59839613

About 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl sulfate

3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl sulfate (PubChem CID 59839613) has the molecular formula C27H26F2NO7S- and a molecular weight of 546.57 g/mol. Its IUPAC name is 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl sulfate.

Molecular Properties

• Compound Name: 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl sulfate
• PubChem CID: 59839613
• Molecular Formula: C27H26F2NO7S-
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.14
• IUPAC Name: 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl sulfate
• SMILES: O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(OCCCOS(=O)(=O)[O-])cc2)N1c1ccc(F)cc1
• InChI: InChI=1S/C27H27F2NO7S/c28-20-6-2-18(3-7-20)25(31)15-14-24-26(30(27(24)32)22-10-8-21(29)9-11-22)19-4-12-23(13-5-19)36-16-1-17-37-38(33,34)35/h2-13,24-26,31H,1,14-17H2,(H,33,34,35)/p-1/t24-,25+,26-/m1/s1
• InChIKey: FBVYWYINPJZQMK-UODIDJSMSA-M
• XLogP: 4.43
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl sulfate?

The IUPAC name of 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl sulfate (CID 59839613) is 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl sulfate.

What is the SMILES notation for 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl sulfate?

The canonical SMILES for 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl sulfate is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(OCCCOS(=O)(=O)[O-])cc2)N1c1ccc(F)cc1.

What is the InChIKey of 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl sulfate?

The InChIKey is FBVYWYINPJZQMK-UODIDJSMSA-M. The full InChI is InChI=1S/C27H27F2NO7S/c28-20-6-2-18(3-7-20)25(31)15-14-24-26(30(27(24)32)22-10-8-21(29)9-11-22)19-4-12-23(13-5-19)36-16-1-17-37-38(33,34)35/h2-13,24-26,31H,1,14-17H2,(H,33,34,35)/p-1/t24-,25+,26-/m1/s1.

What are the key properties of 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl sulfate?

3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl sulfate has a molecular weight of 546.57 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]propyl sulfate is sourced from PubChem (CID 59839613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).