[(3S,4S)-2-oxo-4-phenyl-3-phenylsulfanyl-1-phosphanylazetidin-3-yl] acetate

C17H16NO3PS — CID 71199291

IUPAC[(3S,4S)-2-oxo-4-phenyl-3-phenylsulfanyl-1-phosphanylazetidin-3-yl] acetate
SMILESCC(=O)O[C@@]1(Sc2ccccc2)C(=O)N(P)[C@H]1c1ccccc1
InChIInChI=1S/C17H16NO3PS/c1-12(19)21-17(23-14-10-6-3-7-11-14)15(18(22)16(17)20)13-8-4-2-5-9-13/h2-11,15H,22H2,1H3/t15-,17-/m0/s1
InChIKeyJCGZTXNYDOOOPE-RDJZCZTQSA-N
MW345.36 g/mol
LogP3.41
Rot. Bonds4

About [(3S,4S)-2-oxo-4-phenyl-3-phenylsulfanyl-1-phosphanylazetidin-3-yl] acetate

[(3S,4S)-2-oxo-4-phenyl-3-phenylsulfanyl-1-phosphanylazetidin-3-yl] acetate (PubChem CID 71199291) has the molecular formula C17H16NO3PS and a molecular weight of 345.36 g/mol. Its IUPAC name is [(3S,4S)-2-oxo-4-phenyl-3-phenylsulfanyl-1-phosphanylazetidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-2-oxo-4-phenyl-3-phenylsulfanyl-1-phosphanylazetidin-3-yl] acetate
PubChem CID71199291
Molecular FormulaC17H16NO3PS
Molecular Weight345.36 g/mol
Exact Mass345.06
IUPAC Name[(3S,4S)-2-oxo-4-phenyl-3-phenylsulfanyl-1-phosphanylazetidin-3-yl] acetate
SMILESCC(=O)O[C@@]1(Sc2ccccc2)C(=O)N(P)[C@H]1c1ccccc1
InChIInChI=1S/C17H16NO3PS/c1-12(19)21-17(23-14-10-6-3-7-11-14)15(18(22)16(17)20)13-8-4-2-5-9-13/h2-11,15H,22H2,1H3/t15-,17-/m0/s1
InChIKeyJCGZTXNYDOOOPE-RDJZCZTQSA-N
XLogP3.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-2-oxo-4-phenyl-3-phenylsulfanyl-1-phosphanylazetidin-3-yl] acetate?
The IUPAC name of [(3S,4S)-2-oxo-4-phenyl-3-phenylsulfanyl-1-phosphanylazetidin-3-yl] acetate (CID 71199291) is [(3S,4S)-2-oxo-4-phenyl-3-phenylsulfanyl-1-phosphanylazetidin-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-2-oxo-4-phenyl-3-phenylsulfanyl-1-phosphanylazetidin-3-yl] acetate?
The canonical SMILES for [(3S,4S)-2-oxo-4-phenyl-3-phenylsulfanyl-1-phosphanylazetidin-3-yl] acetate is CC(=O)O[C@@]1(Sc2ccccc2)C(=O)N(P)[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4S)-2-oxo-4-phenyl-3-phenylsulfanyl-1-phosphanylazetidin-3-yl] acetate?
The InChIKey is JCGZTXNYDOOOPE-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H16NO3PS/c1-12(19)21-17(23-14-10-6-3-7-11-14)15(18(22)16(17)20)13-8-4-2-5-9-13/h2-11,15H,22H2,1H3/t15-,17-/m0/s1.
What are the key properties of [(3S,4S)-2-oxo-4-phenyl-3-phenylsulfanyl-1-phosphanylazetidin-3-yl] acetate?
[(3S,4S)-2-oxo-4-phenyl-3-phenylsulfanyl-1-phosphanylazetidin-3-yl] acetate has a molecular weight of 345.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-2-oxo-4-phenyl-3-phenylsulfanyl-1-phosphanylazetidin-3-yl] acetate is sourced from PubChem (CID 71199291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).