2-[4-[(2S,3R)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-6-hydroxybenzenesulfonic acid

C30H26FNO6S — CID 87706913

IUPAC2-[4-[(2S,3R)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-6-hydroxybenzenesulfonic acid
SMILESO=C1[C@H](CC[C@H](O)c2cccc(F)c2)[C@@H](c2ccc(-c3cccc(O)c3S(=O)(=O)O)cc2)N1c1ccccc1
InChIInChI=1S/C30H26FNO6S/c31-22-7-4-6-21(18-22)26(33)17-16-25-28(32(30(25)35)23-8-2-1-3-9-23)20-14-12-19(13-15-20)24-10-5-11-27(34)29(24)39(36,37)38/h1-15,18,25-26,28,33-34H,16-17H2,(H,36,37,38)/t25-,26+,28-/m1/s1
InChIKeyKFLDNUKTYAWGEY-FULLSBAXSA-N
MW547.60 g/mol
LogP5.66
Rot. Bonds8

About 2-[4-[(2S,3R)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-6-hydroxybenzenesulfonic acid

2-[4-[(2S,3R)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-6-hydroxybenzenesulfonic acid (PubChem CID 87706913) has the molecular formula C30H26FNO6S and a molecular weight of 547.60 g/mol. Its IUPAC name is 2-[4-[(2S,3R)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-6-hydroxybenzenesulfonic acid.

Molecular Properties

Compound Name2-[4-[(2S,3R)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-6-hydroxybenzenesulfonic acid
PubChem CID87706913
Molecular FormulaC30H26FNO6S
Molecular Weight547.60 g/mol
Exact Mass547.15
IUPAC Name2-[4-[(2S,3R)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-6-hydroxybenzenesulfonic acid
SMILESO=C1[C@H](CC[C@H](O)c2cccc(F)c2)[C@@H](c2ccc(-c3cccc(O)c3S(=O)(=O)O)cc2)N1c1ccccc1
InChIInChI=1S/C30H26FNO6S/c31-22-7-4-6-21(18-22)26(33)17-16-25-28(32(30(25)35)23-8-2-1-3-9-23)20-14-12-19(13-15-20)24-10-5-11-27(34)29(24)39(36,37)38/h1-15,18,25-26,28,33-34H,16-17H2,(H,36,37,38)/t25-,26+,28-/m1/s1
InChIKeyKFLDNUKTYAWGEY-FULLSBAXSA-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 2-[4-[(2S,3R)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-6-hydroxybenzenesulfonic acid?
The IUPAC name of 2-[4-[(2S,3R)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-6-hydroxybenzenesulfonic acid (CID 87706913) is 2-[4-[(2S,3R)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-6-hydroxybenzenesulfonic acid.
What is the SMILES notation for 2-[4-[(2S,3R)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-6-hydroxybenzenesulfonic acid?
The canonical SMILES for 2-[4-[(2S,3R)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-6-hydroxybenzenesulfonic acid is O=C1[C@H](CC[C@H](O)c2cccc(F)c2)[C@@H](c2ccc(-c3cccc(O)c3S(=O)(=O)O)cc2)N1c1ccccc1.
What is the InChIKey of 2-[4-[(2S,3R)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-6-hydroxybenzenesulfonic acid?
The InChIKey is KFLDNUKTYAWGEY-FULLSBAXSA-N. The full InChI is InChI=1S/C30H26FNO6S/c31-22-7-4-6-21(18-22)26(33)17-16-25-28(32(30(25)35)23-8-2-1-3-9-23)20-14-12-19(13-15-20)24-10-5-11-27(34)29(24)39(36,37)38/h1-15,18,25-26,28,33-34H,16-17H2,(H,36,37,38)/t25-,26+,28-/m1/s1.
What are the key properties of 2-[4-[(2S,3R)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-6-hydroxybenzenesulfonic acid?
2-[4-[(2S,3R)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-6-hydroxybenzenesulfonic 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 2-[4-[(2S,3R)-3-[(3S)-3-(3-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]-6-hydroxybenzenesulfonic acid is sourced from PubChem (CID 87706913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).