oxido-oxo-(1,2,4-triphosphonobutan-2-yl)phosphanium

C4H12O11P4 — CID 175047047

IUPACoxido-oxo-(1,2,4-triphosphonobutan-2-yl)phosphanium
SMILESO=[P+]([O-])C(CCP(=O)(O)O)(CP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H12O11P4/c5-16(6)4(19(13,14)15,3-18(10,11)12)1-2-17(7,8)9/h1-3H2,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKeyVSRJETKIKCYXFG-UHFFFAOYSA-N
MW360.03 g/mol
LogP-1.29
Rot. Bonds7

About oxido-oxo-(1,2,4-triphosphonobutan-2-yl)phosphanium

oxido-oxo-(1,2,4-triphosphonobutan-2-yl)phosphanium (PubChem CID 175047047) has the molecular formula C4H12O11P4 and a molecular weight of 360.03 g/mol. Its IUPAC name is oxido-oxo-(1,2,4-triphosphonobutan-2-yl)phosphanium.

Molecular Properties

Compound Nameoxido-oxo-(1,2,4-triphosphonobutan-2-yl)phosphanium
PubChem CID175047047
Molecular FormulaC4H12O11P4
Molecular Weight360.03 g/mol
Exact Mass359.93
IUPAC Nameoxido-oxo-(1,2,4-triphosphonobutan-2-yl)phosphanium
SMILESO=[P+]([O-])C(CCP(=O)(O)O)(CP(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H12O11P4/c5-16(6)4(19(13,14)15,3-18(10,11)12)1-2-17(7,8)9/h1-3H2,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKeyVSRJETKIKCYXFG-UHFFFAOYSA-N
XLogP-1.29
TPSA212.72 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.03
LogP ≤ 5-1.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxido-oxo-(1,2,4-triphosphonobutan-2-yl)phosphanium?
The IUPAC name of oxido-oxo-(1,2,4-triphosphonobutan-2-yl)phosphanium (CID 175047047) is oxido-oxo-(1,2,4-triphosphonobutan-2-yl)phosphanium.
What is the SMILES notation for oxido-oxo-(1,2,4-triphosphonobutan-2-yl)phosphanium?
The canonical SMILES for oxido-oxo-(1,2,4-triphosphonobutan-2-yl)phosphanium is O=[P+]([O-])C(CCP(=O)(O)O)(CP(=O)(O)O)P(=O)(O)O.
What is the InChIKey of oxido-oxo-(1,2,4-triphosphonobutan-2-yl)phosphanium?
The InChIKey is VSRJETKIKCYXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12O11P4/c5-16(6)4(19(13,14)15,3-18(10,11)12)1-2-17(7,8)9/h1-3H2,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15).
What are the key properties of oxido-oxo-(1,2,4-triphosphonobutan-2-yl)phosphanium?
oxido-oxo-(1,2,4-triphosphonobutan-2-yl)phosphanium has a molecular weight of 360.03 g/mol, XLogP of -1.29, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxido-oxo-(1,2,4-triphosphonobutan-2-yl)phosphanium is sourced from PubChem (CID 175047047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).