[tris(4-nitrophenyl)-λ4-sulfanyl]phosphonic acid

C18H14N3O9PS — CID 57251806

IUPAC[tris(4-nitrophenyl)-λ4-sulfanyl]phosphonic acid
SMILESO=[N+]([O-])c1ccc(S(c2ccc([N+](=O)[O-])cc2)(c2ccc([N+](=O)[O-])cc2)P(=O)(O)O)cc1
InChIInChI=1S/C18H14N3O9PS/c22-19(23)13-1-7-16(8-2-13)32(31(28,29)30,17-9-3-14(4-10-17)20(24)25)18-11-5-15(6-12-18)21(26)27/h1-12H,(H2,28,29,30)
InChIKeyKJAQSRAZIWIODY-UHFFFAOYSA-N
MW479.36 g/mol
LogP4.79
Rot. Bonds7

About [tris(4-nitrophenyl)-λ4-sulfanyl]phosphonic acid

[tris(4-nitrophenyl)-λ4-sulfanyl]phosphonic acid (PubChem CID 57251806) has the molecular formula C18H14N3O9PS and a molecular weight of 479.36 g/mol. Its IUPAC name is [tris(4-nitrophenyl)-λ4-sulfanyl]phosphonic acid.

Molecular Properties

Compound Name[tris(4-nitrophenyl)-λ4-sulfanyl]phosphonic acid
PubChem CID57251806
Molecular FormulaC18H14N3O9PS
Molecular Weight479.36 g/mol
Exact Mass479.02
IUPAC Name[tris(4-nitrophenyl)-λ4-sulfanyl]phosphonic acid
SMILESO=[N+]([O-])c1ccc(S(c2ccc([N+](=O)[O-])cc2)(c2ccc([N+](=O)[O-])cc2)P(=O)(O)O)cc1
InChIInChI=1S/C18H14N3O9PS/c22-19(23)13-1-7-16(8-2-13)32(31(28,29)30,17-9-3-14(4-10-17)20(24)25)18-11-5-15(6-12-18)21(26)27/h1-12H,(H2,28,29,30)
InChIKeyKJAQSRAZIWIODY-UHFFFAOYSA-N
XLogP4.79
TPSA186.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-nitrobenzenesulfonic acid
CID 160847002
azane;(4-nitrophenyl) dihydrogen phosphate
CID 118856328
hydroxy-[(4-nitrophenyl)methyl]phosphinate
CID 39843016
1,4-dinitrobenzene;nitrous acid
CID 174371180
4-nitrophenol
CID 88714583
(4-nitrophenyl)sulfonylchloranium
CID 23587686
cesium 4-nitrobenzenesulfonate
CID 101283504
[2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid
CID 23271390
chloro-(4-nitrophenoxy)phosphinic acid
CID 54199741
(4-nitrophenyl) hydrogen phosphate;silver
CID 173436602
CID 59711141
CID 59711141
tetrakis(4-nitrophenyl)gallanuide
CID 153431237

Frequently Asked Questions

What is the IUPAC name of [tris(4-nitrophenyl)-λ4-sulfanyl]phosphonic acid?
The IUPAC name of [tris(4-nitrophenyl)-λ4-sulfanyl]phosphonic acid (CID 57251806) is [tris(4-nitrophenyl)-λ4-sulfanyl]phosphonic acid.
What is the SMILES notation for [tris(4-nitrophenyl)-λ4-sulfanyl]phosphonic acid?
The canonical SMILES for [tris(4-nitrophenyl)-λ4-sulfanyl]phosphonic acid is O=[N+]([O-])c1ccc(S(c2ccc([N+](=O)[O-])cc2)(c2ccc([N+](=O)[O-])cc2)P(=O)(O)O)cc1.
What is the InChIKey of [tris(4-nitrophenyl)-λ4-sulfanyl]phosphonic acid?
The InChIKey is KJAQSRAZIWIODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N3O9PS/c22-19(23)13-1-7-16(8-2-13)32(31(28,29)30,17-9-3-14(4-10-17)20(24)25)18-11-5-15(6-12-18)21(26)27/h1-12H,(H2,28,29,30).
What are the key properties of [tris(4-nitrophenyl)-λ4-sulfanyl]phosphonic acid?
[tris(4-nitrophenyl)-λ4-sulfanyl]phosphonic acid has a molecular weight of 479.36 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [tris(4-nitrophenyl)-λ4-sulfanyl]phosphonic acid is sourced from PubChem (CID 57251806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).