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

C30H26FNO6S — CID 87845076

IUPAC4-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid
SMILESO=C1[C@H](CC[C@H](O)c2ccccc2F)[C@@H](c2ccc(-c3ccc(S(=O)(=O)O)cc3)c(O)c2)N1c1ccccc1
InChIInChI=1S/C30H26FNO6S/c31-26-9-5-4-8-24(26)27(33)17-16-25-29(32(30(25)35)21-6-2-1-3-7-21)20-12-15-23(28(34)18-20)19-10-13-22(14-11-19)39(36,37)38/h1-15,18,25,27,29,33-34H,16-17H2,(H,36,37,38)/t25-,27+,29-/m1/s1
InChIKeyJECDGLBTVSOERX-WGHVJBFBSA-N
MW547.60 g/mol
LogP5.66
Rot. Bonds8

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

4-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid (PubChem CID 87845076) has the molecular formula C30H26FNO6S and a molecular weight of 547.60 g/mol. Its IUPAC name is 4-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid
PubChem CID87845076
Molecular FormulaC30H26FNO6S
Molecular Weight547.60 g/mol
Exact Mass547.15
IUPAC Name4-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid
SMILESO=C1[C@H](CC[C@H](O)c2ccccc2F)[C@@H](c2ccc(-c3ccc(S(=O)(=O)O)cc3)c(O)c2)N1c1ccccc1
InChIInChI=1S/C30H26FNO6S/c31-26-9-5-4-8-24(26)27(33)17-16-25-29(32(30(25)35)21-6-2-1-3-7-21)20-12-15-23(28(34)18-20)19-10-13-22(14-11-19)39(36,37)38/h1-15,18,25,27,29,33-34H,16-17H2,(H,36,37,38)/t25-,27+,29-/m1/s1
InChIKeyJECDGLBTVSOERX-WGHVJBFBSA-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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid?
The IUPAC name of 4-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid (CID 87845076) is 4-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid?
The canonical SMILES for 4-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid is O=C1[C@H](CC[C@H](O)c2ccccc2F)[C@@H](c2ccc(-c3ccc(S(=O)(=O)O)cc3)c(O)c2)N1c1ccccc1.
What is the InChIKey of 4-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid?
The InChIKey is JECDGLBTVSOERX-WGHVJBFBSA-N. The full InChI is InChI=1S/C30H26FNO6S/c31-26-9-5-4-8-24(26)27(33)17-16-25-29(32(30(25)35)21-6-2-1-3-7-21)20-12-15-23(28(34)18-20)19-10-13-22(14-11-19)39(36,37)38/h1-15,18,25,27,29,33-34H,16-17H2,(H,36,37,38)/t25-,27+,29-/m1/s1.
What are the key properties of 4-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid?
4-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-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-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid is sourced from PubChem (CID 87845076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).