tris(3-phosphonatopropanoic acid);bis(titanium(3+))

C9H15O15P3Ti2 — CID 155387935

IUPACtris(3-phosphonatopropanoic acid);bis(titanium(3+))
SMILESO=C(O)CCP(=O)([O-])[O-].O=C(O)CCP(=O)([O-])[O-].O=C(O)CCP(=O)([O-])[O-].[Ti+3].[Ti+3]
InChIInChI=1S/3C3H7O5P.2Ti/c3*4-3(5)1-2-9(6,7)8;;/h3*1-2H2,(H,4,5)(H2,6,7,8);;/q;;;2*+3/p-6
InChIKeyNIXDVPQDLZSKCN-UHFFFAOYSA-H
MW551.86 g/mol
LogP-4.88
Rot. Bonds9

About tris(3-phosphonatopropanoic acid);bis(titanium(3+))

tris(3-phosphonatopropanoic acid);bis(titanium(3+)) (PubChem CID 155387935) has the molecular formula C9H15O15P3Ti2 and a molecular weight of 551.86 g/mol. Its IUPAC name is tris(3-phosphonatopropanoic acid);bis(titanium(3+)).

Molecular Properties

Compound Nametris(3-phosphonatopropanoic acid);bis(titanium(3+))
PubChem CID155387935
Molecular FormulaC9H15O15P3Ti2
Molecular Weight551.86 g/mol
Exact Mass551.86
IUPAC Nametris(3-phosphonatopropanoic acid);bis(titanium(3+))
SMILESO=C(O)CCP(=O)([O-])[O-].O=C(O)CCP(=O)([O-])[O-].O=C(O)CCP(=O)([O-])[O-].[Ti+3].[Ti+3]
InChIInChI=1S/3C3H7O5P.2Ti/c3*4-3(5)1-2-9(6,7)8;;/h3*1-2H2,(H,4,5)(H2,6,7,8);;/q;;;2*+3/p-6
InChIKeyNIXDVPQDLZSKCN-UHFFFAOYSA-H
XLogP-4.88
TPSA301.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.86
LogP ≤ 5-4.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

disodium;butanedioic acid;hydrogen phosphate;phosphoric acid
CID 160584781
3-phosphonopropanoic acid;zirconium
CID 88720720
bis(butanedioic acid);hydroxylamine
CID 174855273
3-[ethyl(hydroxy)phosphoryl]propanoic acid
CID 19011064
3-[methoxy(methyl)phosphoryl]propanoic acid
CID 87778211
3-[hydroxy(phenyl)phosphoryl]propanoic acid;praseodymium
CID 175321703
sodium;2-aminoacetic acid;dihydrogen phosphate;hydrochloride
CID 174054981
ethane;3-[hydroxy(phenyl)phosphoryl]propanoic acid
CID 90760124
trisodium;butanedioic acid
CID 175698490
butanedioic acid;hydrochloride
CID 87113713
bis(butanedioic acid);silane
CID 173419629
bis(butanedioic acid);carbonic acid
CID 159577506

Frequently Asked Questions

What is the IUPAC name of tris(3-phosphonatopropanoic acid);bis(titanium(3+))?
The IUPAC name of tris(3-phosphonatopropanoic acid);bis(titanium(3+)) (CID 155387935) is tris(3-phosphonatopropanoic acid);bis(titanium(3+)).
What is the SMILES notation for tris(3-phosphonatopropanoic acid);bis(titanium(3+))?
The canonical SMILES for tris(3-phosphonatopropanoic acid);bis(titanium(3+)) is O=C(O)CCP(=O)([O-])[O-].O=C(O)CCP(=O)([O-])[O-].O=C(O)CCP(=O)([O-])[O-].[Ti+3].[Ti+3].
What is the InChIKey of tris(3-phosphonatopropanoic acid);bis(titanium(3+))?
The InChIKey is NIXDVPQDLZSKCN-UHFFFAOYSA-H. The full InChI is InChI=1S/3C3H7O5P.2Ti/c3*4-3(5)1-2-9(6,7)8;;/h3*1-2H2,(H,4,5)(H2,6,7,8);;/q;;;2*+3/p-6.
What are the key properties of tris(3-phosphonatopropanoic acid);bis(titanium(3+))?
tris(3-phosphonatopropanoic acid);bis(titanium(3+)) has a molecular weight of 551.86 g/mol, XLogP of -4.88, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-phosphonatopropanoic acid);bis(titanium(3+)) is sourced from PubChem (CID 155387935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).