sodium;(2-chloro-3-pyridinyl)oxy-[[(4-phenylphenyl)sulfonylamino]methyl]phosphinic acid;hydride

C18H17ClN2NaO5PS — CID 173131761

IUPACsodium;(2-chloro-3-pyridinyl)oxy-[[(4-phenylphenyl)sulfonylamino]methyl]phosphinic acid;hydride
SMILESO=P(O)(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)Oc1cccnc1Cl.[H-].[Na+]
InChIInChI=1S/C18H16ClN2O5PS.Na.H/c19-18-17(7-4-12-20-18)26-27(22,23)13-21-28(24,25)16-10-8-15(9-11-16)14-5-2-1-3-6-14;;/h1-12,21H,13H2,(H,22,23);;/q;+1;-1
InChIKeyFQCOQRNIDVSCSI-UHFFFAOYSA-N
MW462.83 g/mol
LogP1.02
Rot. Bonds7

About sodium;(2-chloro-3-pyridinyl)oxy-[[(4-phenylphenyl)sulfonylamino]methyl]phosphinic acid;hydride

sodium;(2-chloro-3-pyridinyl)oxy-[[(4-phenylphenyl)sulfonylamino]methyl]phosphinic acid;hydride (PubChem CID 173131761) has the molecular formula C18H17ClN2NaO5PS and a molecular weight of 462.83 g/mol. Its IUPAC name is sodium;(2-chloro-3-pyridinyl)oxy-[[(4-phenylphenyl)sulfonylamino]methyl]phosphinic acid;hydride.

Molecular Properties

Compound Namesodium;(2-chloro-3-pyridinyl)oxy-[[(4-phenylphenyl)sulfonylamino]methyl]phosphinic acid;hydride
PubChem CID173131761
Molecular FormulaC18H17ClN2NaO5PS
Molecular Weight462.83 g/mol
Exact Mass462.02
IUPAC Namesodium;(2-chloro-3-pyridinyl)oxy-[[(4-phenylphenyl)sulfonylamino]methyl]phosphinic acid;hydride
SMILESO=P(O)(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)Oc1cccnc1Cl.[H-].[Na+]
InChIInChI=1S/C18H16ClN2O5PS.Na.H/c19-18-17(7-4-12-20-18)26-27(22,23)13-21-28(24,25)16-10-8-15(9-11-16)14-5-2-1-3-6-14;;/h1-12,21H,13H2,(H,22,23);;/q;+1;-1
InChIKeyFQCOQRNIDVSCSI-UHFFFAOYSA-N
XLogP1.02
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.83
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;(2-chloro-3-pyridinyl)oxy-[[(4-phenylphenyl)sulfonylamino]methyl]phosphinic acid;hydride?
The IUPAC name of sodium;(2-chloro-3-pyridinyl)oxy-[[(4-phenylphenyl)sulfonylamino]methyl]phosphinic acid;hydride (CID 173131761) is sodium;(2-chloro-3-pyridinyl)oxy-[[(4-phenylphenyl)sulfonylamino]methyl]phosphinic acid;hydride.
What is the SMILES notation for sodium;(2-chloro-3-pyridinyl)oxy-[[(4-phenylphenyl)sulfonylamino]methyl]phosphinic acid;hydride?
The canonical SMILES for sodium;(2-chloro-3-pyridinyl)oxy-[[(4-phenylphenyl)sulfonylamino]methyl]phosphinic acid;hydride is O=P(O)(CNS(=O)(=O)c1ccc(-c2ccccc2)cc1)Oc1cccnc1Cl.[H-].[Na+].
What is the InChIKey of sodium;(2-chloro-3-pyridinyl)oxy-[[(4-phenylphenyl)sulfonylamino]methyl]phosphinic acid;hydride?
The InChIKey is FQCOQRNIDVSCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN2O5PS.Na.H/c19-18-17(7-4-12-20-18)26-27(22,23)13-21-28(24,25)16-10-8-15(9-11-16)14-5-2-1-3-6-14;;/h1-12,21H,13H2,(H,22,23);;/q;+1;-1.
What are the key properties of sodium;(2-chloro-3-pyridinyl)oxy-[[(4-phenylphenyl)sulfonylamino]methyl]phosphinic acid;hydride?
sodium;(2-chloro-3-pyridinyl)oxy-[[(4-phenylphenyl)sulfonylamino]methyl]phosphinic acid;hydride has a molecular weight of 462.83 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2-chloro-3-pyridinyl)oxy-[[(4-phenylphenyl)sulfonylamino]methyl]phosphinic acid;hydride is sourced from PubChem (CID 173131761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).