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

C30H26FNO6S — CID 87706235

IUPAC3-[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(-c3cccc(S(=O)(=O)O)c3)c(O)c2)N1c1ccccc1
InChIInChI=1S/C30H26FNO6S/c31-26-12-5-4-11-24(26)27(33)16-15-25-29(32(30(25)35)21-8-2-1-3-9-21)20-13-14-23(28(34)18-20)19-7-6-10-22(17-19)39(36,37)38/h1-14,17-18,25,27,29,33-34H,15-16H2,(H,36,37,38)/t25-,27+,29-/m1/s1
InChIKeyVDBRRKIQSCIWKL-WGHVJBFBSA-N
MW547.60 g/mol
LogP5.66
Rot. Bonds8

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

3-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid (PubChem CID 87706235) has the molecular formula C30H26FNO6S and a molecular weight of 547.60 g/mol. Its IUPAC name is 3-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid
PubChem CID87706235
Molecular FormulaC30H26FNO6S
Molecular Weight547.60 g/mol
Exact Mass547.15
IUPAC Name3-[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(-c3cccc(S(=O)(=O)O)c3)c(O)c2)N1c1ccccc1
InChIInChI=1S/C30H26FNO6S/c31-26-12-5-4-11-24(26)27(33)16-15-25-29(32(30(25)35)21-8-2-1-3-9-21)20-13-14-23(28(34)18-20)19-7-6-10-22(17-19)39(36,37)38/h1-14,17-18,25,27,29,33-34H,15-16H2,(H,36,37,38)/t25-,27+,29-/m1/s1
InChIKeyVDBRRKIQSCIWKL-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid?
The IUPAC name of 3-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid (CID 87706235) is 3-[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 3-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid?
The canonical SMILES for 3-[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(-c3cccc(S(=O)(=O)O)c3)c(O)c2)N1c1ccccc1.
What is the InChIKey of 3-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid?
The InChIKey is VDBRRKIQSCIWKL-WGHVJBFBSA-N. The full InChI is InChI=1S/C30H26FNO6S/c31-26-12-5-4-11-24(26)27(33)16-15-25-29(32(30(25)35)21-8-2-1-3-9-21)20-13-14-23(28(34)18-20)19-7-6-10-22(17-19)39(36,37)38/h1-14,17-18,25,27,29,33-34H,15-16H2,(H,36,37,38)/t25-,27+,29-/m1/s1.
What are the key properties of 3-[4-[(2S,3R)-3-[(3S)-3-(2-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-2-hydroxyphenyl]benzenesulfonic acid?
3-[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 3-[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 87706235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).