bis(oxygen(2-));tris(titanium(4+));tetrasulfate

O18S4Ti3 — CID 173292804

IUPACbis(oxygen(2-));tris(titanium(4+));tetrasulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/4H2O4S.2O.3Ti/c4*1-5(2,3)4;;;;;/h4*(H2,1,2,3,4);;;;;/q;;;;2*-2;3*+4/p-8
InChIKeyKIYYXJGTKYCQKR-UHFFFAOYSA-F
MW559.85 g/mol
LogP-5.60
Rot. Bonds

About bis(oxygen(2-));tris(titanium(4+));tetrasulfate

bis(oxygen(2-));tris(titanium(4+));tetrasulfate (PubChem CID 173292804) has the molecular formula O18S4Ti3 and a molecular weight of 559.85 g/mol. Its IUPAC name is bis(oxygen(2-));tris(titanium(4+));tetrasulfate.

Molecular Properties

Compound Namebis(oxygen(2-));tris(titanium(4+));tetrasulfate
PubChem CID173292804
Molecular FormulaO18S4Ti3
Molecular Weight559.85 g/mol
Exact Mass559.64
IUPAC Namebis(oxygen(2-));tris(titanium(4+));tetrasulfate
SMILESO=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4]
InChIInChI=1S/4H2O4S.2O.3Ti/c4*1-5(2,3)4;;;;;/h4*(H2,1,2,3,4);;;;;/q;;;;2*-2;3*+4/p-8
InChIKeyKIYYXJGTKYCQKR-UHFFFAOYSA-F
XLogP-5.60
TPSA378.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.85
LogP ≤ 5-5.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze bis(oxygen(2-));tris(titanium(4+));tetrasulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(oxygen(2-));bis(titanium(4+));sulfate
CID 160596122
hydron;titanium(4+);sulfate
CID 173494921
bis(chromium(3+));tris(oxygen(2-));sulfate
CID 131710712
iron(2+);titanium(4+);disulfate
CID 159574428
hexadecasilver;octasulfate
CID 174664647
tetraazanium;octakis(oxygen(2-));platinum;dodecasulfate
CID 139047237
trimagnesium;bis(iron(3+));tris(oxygen(2-));trisulfate
CID 173307305
azanium;iron(3+);oxygen(2-);sulfate
CID 160689696
azanium sulfate
CID 21225610
dicalcium;sulfate
CID 23431966
CID 23615458
CID 23615458
tris(vanadium);pentasulfate
CID 173042063

Frequently Asked Questions

What is the IUPAC name of bis(oxygen(2-));tris(titanium(4+));tetrasulfate?
The IUPAC name of bis(oxygen(2-));tris(titanium(4+));tetrasulfate (CID 173292804) is bis(oxygen(2-));tris(titanium(4+));tetrasulfate.
What is the SMILES notation for bis(oxygen(2-));tris(titanium(4+));tetrasulfate?
The canonical SMILES for bis(oxygen(2-));tris(titanium(4+));tetrasulfate is O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].
What is the InChIKey of bis(oxygen(2-));tris(titanium(4+));tetrasulfate?
The InChIKey is KIYYXJGTKYCQKR-UHFFFAOYSA-F. The full InChI is InChI=1S/4H2O4S.2O.3Ti/c4*1-5(2,3)4;;;;;/h4*(H2,1,2,3,4);;;;;/q;;;;2*-2;3*+4/p-8.
What are the key properties of bis(oxygen(2-));tris(titanium(4+));tetrasulfate?
bis(oxygen(2-));tris(titanium(4+));tetrasulfate has a molecular weight of 559.85 g/mol, XLogP of -5.60, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxygen(2-));tris(titanium(4+));tetrasulfate is sourced from PubChem (CID 173292804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).