4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid

C30H26FNO6S — CID 91236503

IUPAC4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid
SMILESO=C1C(CCC(O)c2ccccc2)C(c2ccc(-c3ccc(S(=O)(=O)O)cc3)cc2O)N1c1ccc(F)cc1
InChIInChI=1S/C30H26FNO6S/c31-22-9-11-23(12-10-22)32-29(26(30(32)35)16-17-27(33)20-4-2-1-3-5-20)25-15-8-21(18-28(25)34)19-6-13-24(14-7-19)39(36,37)38/h1-15,18,26-27,29,33-34H,16-17H2,(H,36,37,38)
InChIKeyIJGNYPPUQCKIBK-UHFFFAOYSA-N
MW547.60 g/mol
LogP5.66
Rot. Bonds8

About 4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid

4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid (PubChem CID 91236503) has the molecular formula C30H26FNO6S and a molecular weight of 547.60 g/mol. Its IUPAC name is 4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid
PubChem CID91236503
Molecular FormulaC30H26FNO6S
Molecular Weight547.60 g/mol
Exact Mass547.15
IUPAC Name4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid
SMILESO=C1C(CCC(O)c2ccccc2)C(c2ccc(-c3ccc(S(=O)(=O)O)cc3)cc2O)N1c1ccc(F)cc1
InChIInChI=1S/C30H26FNO6S/c31-22-9-11-23(12-10-22)32-29(26(30(32)35)16-17-27(33)20-4-2-1-3-5-20)25-15-8-21(18-28(25)34)19-6-13-24(14-7-19)39(36,37)38/h1-15,18,26-27,29,33-34H,16-17H2,(H,36,37,38)
InChIKeyIJGNYPPUQCKIBK-UHFFFAOYSA-N
XLogP5.66
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid?
The IUPAC name of 4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid (CID 91236503) is 4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid?
The canonical SMILES for 4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid is O=C1C(CCC(O)c2ccccc2)C(c2ccc(-c3ccc(S(=O)(=O)O)cc3)cc2O)N1c1ccc(F)cc1.
What is the InChIKey of 4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid?
The InChIKey is IJGNYPPUQCKIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FNO6S/c31-22-9-11-23(12-10-22)32-29(26(30(32)35)16-17-27(33)20-4-2-1-3-5-20)25-15-8-21(18-28(25)34)19-6-13-24(14-7-19)39(36,37)38/h1-15,18,26-27,29,33-34H,16-17H2,(H,36,37,38).
What are the key properties of 4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid?
4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid has a molecular weight of 547.60 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid is sourced from PubChem (CID 91236503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).