4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfinic acid

C30H26FNO5S — CID 71039532

IUPAC4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfinic acid
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(S(=O)O)cc3)cc2O)N1c1ccccc1
InChIInChI=1S/C30H26FNO5S/c31-22-11-6-20(7-12-22)27(33)17-16-26-29(32(30(26)35)23-4-2-1-3-5-23)25-15-10-21(18-28(25)34)19-8-13-24(14-9-19)38(36)37/h1-15,18,26-27,29,33-34H,16-17H2,(H,36,37)/t26-,27+,29-/m1/s1
InChIKeyCVKRWNVIGPQWSH-IUAQSZDVSA-N
MW531.61 g/mol
LogP6.00
Rot. Bonds8

About 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfinic acid

4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfinic acid (PubChem CID 71039532) has the molecular formula C30H26FNO5S and a molecular weight of 531.61 g/mol. Its IUPAC name is 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfinic acid
PubChem CID71039532
Molecular FormulaC30H26FNO5S
Molecular Weight531.61 g/mol
Exact Mass531.15
IUPAC Name4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfinic acid
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(S(=O)O)cc3)cc2O)N1c1ccccc1
InChIInChI=1S/C30H26FNO5S/c31-22-11-6-20(7-12-22)27(33)17-16-26-29(32(30(26)35)23-4-2-1-3-5-23)25-15-10-21(18-28(25)34)19-8-13-24(14-9-19)38(36)37/h1-15,18,26-27,29,33-34H,16-17H2,(H,36,37)/t26-,27+,29-/m1/s1
InChIKeyCVKRWNVIGPQWSH-IUAQSZDVSA-N
XLogP6.00
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfinic acid?
The IUPAC name of 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfinic acid (CID 71039532) is 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfinic acid.
What is the SMILES notation for 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfinic acid?
The canonical SMILES for 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfinic acid is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3ccc(S(=O)O)cc3)cc2O)N1c1ccccc1.
What is the InChIKey of 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfinic acid?
The InChIKey is CVKRWNVIGPQWSH-IUAQSZDVSA-N. The full InChI is InChI=1S/C30H26FNO5S/c31-22-11-6-20(7-12-22)27(33)17-16-26-29(32(30(26)35)23-4-2-1-3-5-23)25-15-10-21(18-28(25)34)19-8-13-24(14-9-19)38(36)37/h1-15,18,26-27,29,33-34H,16-17H2,(H,36,37)/t26-,27+,29-/m1/s1.
What are the key properties of 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfinic acid?
4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfinic acid has a molecular weight of 531.61 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfinic acid is sourced from PubChem (CID 71039532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).