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

C30H25FNO6S- — CID 59643948

IUPAC3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonate
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)/p-1/t26-,27?,29-/m1/s1
InChIKeyONJFYHGRBMRKDW-TUYDOOLMSA-M
MW546.60 g/mol
LogP5.32
Rot. Bonds8

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

3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonate (PubChem CID 59643948) has the molecular formula C30H25FNO6S- and a molecular weight of 546.60 g/mol. Its IUPAC name is 3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonate.

Molecular Properties

Compound Name3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonate
PubChem CID59643948
Molecular FormulaC30H25FNO6S-
Molecular Weight546.60 g/mol
Exact Mass546.14
IUPAC Name3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonate
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)/p-1/t26-,27?,29-/m1/s1
InChIKeyONJFYHGRBMRKDW-TUYDOOLMSA-M
XLogP5.32
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]benzenesulfonate?
The IUPAC name of 3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonate (CID 59643948) is 3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonate.
What is the SMILES notation for 3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonate?
The canonical SMILES for 3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonate 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]benzenesulfonate?
The InChIKey is ONJFYHGRBMRKDW-TUYDOOLMSA-M. 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)/p-1/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]benzenesulfonate?
3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonate has a molecular weight of 546.60 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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]benzenesulfonate is sourced from PubChem (CID 59643948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).