octasodium;dioxido-oxo-(1,1,1-triphosphonatopropan-2-yl)-λ5-phosphane

C3H4Na8O12P4 — CID 19967714

IUPACoctasodium;dioxido-oxo-(1,1,1-triphosphonatopropan-2-yl)-λ5-phosphane
SMILESCC(C(P(=O)([O-])[O-])(P(=O)([O-])[O-])P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C3H12O12P4.8Na/c1-2(16(4,5)6)3(17(7,8)9,18(10,11)12)19(13,14)15;;;;;;;;/h2H,1H3,(H2,4,5,6)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15);;;;;;;;/q;8*+1/p-8
InChIKeyNSINBHXLAOPBSI-UHFFFAOYSA-F
MW539.87 g/mol
LogP-30.28
Rot. Bonds5

About octasodium;dioxido-oxo-(1,1,1-triphosphonatopropan-2-yl)-λ5-phosphane

octasodium;dioxido-oxo-(1,1,1-triphosphonatopropan-2-yl)-λ5-phosphane (PubChem CID 19967714) has the molecular formula C3H4Na8O12P4 and a molecular weight of 539.87 g/mol. Its IUPAC name is octasodium;dioxido-oxo-(1,1,1-triphosphonatopropan-2-yl)-λ5-phosphane.

Molecular Properties

Compound Nameoctasodium;dioxido-oxo-(1,1,1-triphosphonatopropan-2-yl)-λ5-phosphane
PubChem CID19967714
Molecular FormulaC3H4Na8O12P4
Molecular Weight539.87 g/mol
Exact Mass539.78
IUPAC Nameoctasodium;dioxido-oxo-(1,1,1-triphosphonatopropan-2-yl)-λ5-phosphane
SMILESCC(C(P(=O)([O-])[O-])(P(=O)([O-])[O-])P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C3H12O12P4.8Na/c1-2(16(4,5)6)3(17(7,8)9,18(10,11)12)19(13,14)15;;;;;;;;/h2H,1H3,(H2,4,5,6)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15);;;;;;;;/q;8*+1/p-8
InChIKeyNSINBHXLAOPBSI-UHFFFAOYSA-F
XLogP-30.28
TPSA252.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.87
LogP ≤ 5-30.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

trisodium;propan-2-ol;phosphate
CID 174993570
dihydrogen phosphate;tetramethylphosphanium
CID 71359633
dipotassium;1-phosphonatoethanol
CID 22352114
tetrasodium;dioxido(oxo)phosphanium;1-phosphonatoethanol
CID 173024812
trisodium;[dichloro(phosphonato)methyl]-propan-2-yloxyphosphinate
CID 15786046
copper tert-butyl-dioxido-oxo-λ5-phosphane
CID 155673850
hexasodium;tris(ethyl-dioxido-oxo-λ5-phosphane)
CID 176986866
disodium;[dichloro(phosphonato)methyl]-dioxido-oxo-λ5-phosphane
CID 23619782
2-methylsulfanyl-1-phosphonatoethanamine
CID 23415604
sodium phosphate
CID 21225609
heptasodium;phosphate
CID 159686031
[(1S)-2-methyl-1-phosphonatopropyl]azanium
CID 6994610

Frequently Asked Questions

What is the IUPAC name of octasodium;dioxido-oxo-(1,1,1-triphosphonatopropan-2-yl)-λ5-phosphane?
The IUPAC name of octasodium;dioxido-oxo-(1,1,1-triphosphonatopropan-2-yl)-λ5-phosphane (CID 19967714) is octasodium;dioxido-oxo-(1,1,1-triphosphonatopropan-2-yl)-λ5-phosphane.
What is the SMILES notation for octasodium;dioxido-oxo-(1,1,1-triphosphonatopropan-2-yl)-λ5-phosphane?
The canonical SMILES for octasodium;dioxido-oxo-(1,1,1-triphosphonatopropan-2-yl)-λ5-phosphane is CC(C(P(=O)([O-])[O-])(P(=O)([O-])[O-])P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of octasodium;dioxido-oxo-(1,1,1-triphosphonatopropan-2-yl)-λ5-phosphane?
The InChIKey is NSINBHXLAOPBSI-UHFFFAOYSA-F. The full InChI is InChI=1S/C3H12O12P4.8Na/c1-2(16(4,5)6)3(17(7,8)9,18(10,11)12)19(13,14)15;;;;;;;;/h2H,1H3,(H2,4,5,6)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15);;;;;;;;/q;8*+1/p-8.
What are the key properties of octasodium;dioxido-oxo-(1,1,1-triphosphonatopropan-2-yl)-λ5-phosphane?
octasodium;dioxido-oxo-(1,1,1-triphosphonatopropan-2-yl)-λ5-phosphane has a molecular weight of 539.87 g/mol, XLogP of -30.28, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for octasodium;dioxido-oxo-(1,1,1-triphosphonatopropan-2-yl)-λ5-phosphane is sourced from PubChem (CID 19967714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).