sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate

C30H25FNNaO6S — CID 87701676

About sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate

sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate (PubChem CID 87701676) has the molecular formula C30H25FNNaO6S and a molecular weight of 569.59 g/mol. Its IUPAC name is sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate.

Molecular Properties

• Compound Name: sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate
• PubChem CID: 87701676
• Molecular Formula: C30H25FNNaO6S
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.13
• IUPAC Name: sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate
• SMILES: O=C1N[C@@](c2ccccc2)(c2ccc(-c3ccc(S(=O)(=O)[O-])c(O)c3)cc2)[C@H]1CC[C@H](O)c1ccc(F)cc1.[Na+]
• InChI: InChI=1S/C30H26FNO6S.Na/c31-24-13-8-20(9-14-24)26(33)16-15-25-29(35)32-30(25,22-4-2-1-3-5-22)23-11-6-19(7-12-23)21-10-17-28(27(34)18-21)39(36,37)38;/h1-14,17-18,25-26,33-34H,15-16H2,(H,32,35)(H,36,37,38);/q;+1/p-1/t25-,26-,30-;/m0./s1
• InChIKey: SUSKGPOHHURWMM-IYGAPYOLSA-M
• XLogP: 1.61
• TPSA: 126.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
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 sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate?

The IUPAC name of sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate (CID 87701676) is sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate.

What is the SMILES notation for sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate?

The canonical SMILES for sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate is O=C1N[C@@](c2ccccc2)(c2ccc(-c3ccc(S(=O)(=O)[O-])c(O)c3)cc2)[C@H]1CC[C@H](O)c1ccc(F)cc1.[Na+].

What is the InChIKey of sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate?

The InChIKey is SUSKGPOHHURWMM-IYGAPYOLSA-M. The full InChI is InChI=1S/C30H26FNO6S.Na/c31-24-13-8-20(9-14-24)26(33)16-15-25-29(35)32-30(25,22-4-2-1-3-5-22)23-11-6-19(7-12-23)21-10-17-28(27(34)18-21)39(36,37)38;/h1-14,17-18,25-26,33-34H,15-16H2,(H,32,35)(H,36,37,38);/q;+1/p-1/t25-,26-,30-;/m0./s1.

What are the key properties of sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate?

sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate has a molecular weight of 569.59 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-phenylazetidin-2-yl]phenyl]-2-hydroxybenzenesulfonate is sourced from PubChem (CID 87701676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).