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

C30H26FNO6S — CID 11444180

IUPAC3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid
SMILESO=C1[C@H](CCC(O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(S(=O)(=O)O)c3)cc2O)N1c1ccccc1
InChIInChI=1S/C30H26FNO6S/c31-22-12-9-19(10-13-22)27(33)16-15-26-29(32(30(26)35)23-6-2-1-3-7-23)25-14-11-21(18-28(25)34)20-5-4-8-24(17-20)39(36,37)38/h1-14,17-18,26-27,29,33-34H,15-16H2,(H,36,37,38)/t26-,27?,29-/m1/s1
InChIKeyONJFYHGRBMRKDW-TUYDOOLMSA-N
MW547.60 g/mol
LogP5.66
Rot. Bonds8

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

3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid (PubChem CID 11444180) has the molecular formula C30H26FNO6S and a molecular weight of 547.60 g/mol. Its IUPAC name is 3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid
PubChem CID11444180
Molecular FormulaC30H26FNO6S
Molecular Weight547.60 g/mol
Exact Mass547.15
IUPAC Name3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid
SMILESO=C1[C@H](CCC(O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(S(=O)(=O)O)c3)cc2O)N1c1ccccc1
InChIInChI=1S/C30H26FNO6S/c31-22-12-9-19(10-13-22)27(33)16-15-26-29(32(30(26)35)23-6-2-1-3-7-23)25-14-11-21(18-28(25)34)20-5-4-8-24(17-20)39(36,37)38/h1-14,17-18,26-27,29,33-34H,15-16H2,(H,36,37,38)/t26-,27?,29-/m1/s1
InChIKeyONJFYHGRBMRKDW-TUYDOOLMSA-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 3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid?
The IUPAC name of 3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid (CID 11444180) is 3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid.
What is the SMILES notation for 3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid?
The canonical SMILES for 3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid is O=C1[C@H](CCC(O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc(S(=O)(=O)O)c3)cc2O)N1c1ccccc1.
What is the InChIKey of 3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid?
The InChIKey is ONJFYHGRBMRKDW-TUYDOOLMSA-N. The full InChI is InChI=1S/C30H26FNO6S/c31-22-12-9-19(10-13-22)27(33)16-15-26-29(32(30(26)35)23-6-2-1-3-7-23)25-14-11-21(18-28(25)34)20-5-4-8-24(17-20)39(36,37)38/h1-14,17-18,26-27,29,33-34H,15-16H2,(H,36,37,38)/t26-,27?,29-/m1/s1.
What are the key properties of 3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid?
3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-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 3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid is sourced from PubChem (CID 11444180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).