2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid

C15H14Cl2NO4PS — CID 118962482

IUPAC2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid
SMILESCC(NP(=O)(Oc1ccccc1)Sc1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C15H14Cl2NO4PS/c1-10(15(19)20)18-23(21,22-13-5-3-2-4-6-13)24-14-8-11(16)7-12(17)9-14/h2-10H,1H3,(H,18,21)(H,19,20)
InChIKeyYTSMNRSFLWBSBN-UHFFFAOYSA-N
MW406.23 g/mol
LogP5.34
Rot. Bonds7

About 2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid

2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 118962482) has the molecular formula C15H14Cl2NO4PS and a molecular weight of 406.23 g/mol. Its IUPAC name is 2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid
PubChem CID118962482
Molecular FormulaC15H14Cl2NO4PS
Molecular Weight406.23 g/mol
Exact Mass404.98
IUPAC Name2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid
SMILESCC(NP(=O)(Oc1ccccc1)Sc1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C15H14Cl2NO4PS/c1-10(15(19)20)18-23(21,22-13-5-3-2-4-6-13)24-14-8-11(16)7-12(17)9-14/h2-10H,1H3,(H,18,21)(H,19,20)
InChIKeyYTSMNRSFLWBSBN-UHFFFAOYSA-N
XLogP5.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.23
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid?
The IUPAC name of 2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid (CID 118962482) is 2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid.
What is the SMILES notation for 2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid?
The canonical SMILES for 2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid is CC(NP(=O)(Oc1ccccc1)Sc1cc(Cl)cc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid?
The InChIKey is YTSMNRSFLWBSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2NO4PS/c1-10(15(19)20)18-23(21,22-13-5-3-2-4-6-13)24-14-8-11(16)7-12(17)9-14/h2-10H,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid?
2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 406.23 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dichlorophenyl)sulfanyl-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 118962482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).