benzene;methanolate;titanium(4+)

C9H14O3Ti — CID 46928376

IUPACbenzene;methanolate;titanium(4+)
SMILESC[O-].C[O-].C[O-].[Ti+4].[c-]1ccccc1
InChIInChI=1S/C6H5.3CH3O.Ti/c1-2-4-6-5-3-1;3*1-2;/h1-5H;3*1H3;/q4*-1;+4
InChIKeyVDTSQRYJSZHFLA-UHFFFAOYSA-N
MW218.07 g/mol
LogP-1.59
Rot. Bonds

About benzene;methanolate;titanium(4+)

benzene;methanolate;titanium(4+) (PubChem CID 46928376) has the molecular formula C9H14O3Ti and a molecular weight of 218.07 g/mol. Its IUPAC name is benzene;methanolate;titanium(4+).

Molecular Properties

Compound Namebenzene;methanolate;titanium(4+)
PubChem CID46928376
Molecular FormulaC9H14O3Ti
Molecular Weight218.07 g/mol
Exact Mass218.04
IUPAC Namebenzene;methanolate;titanium(4+)
SMILESC[O-].C[O-].C[O-].[Ti+4].[c-]1ccccc1
InChIInChI=1S/C6H5.3CH3O.Ti/c1-2-4-6-5-3-1;3*1-2;/h1-5H;3*1H3;/q4*-1;+4
InChIKeyVDTSQRYJSZHFLA-UHFFFAOYSA-N
XLogP-1.59
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.07
LogP ≤ 5-1.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;methanolate;titanium(4+)?
The IUPAC name of benzene;methanolate;titanium(4+) (CID 46928376) is benzene;methanolate;titanium(4+).
What is the SMILES notation for benzene;methanolate;titanium(4+)?
The canonical SMILES for benzene;methanolate;titanium(4+) is C[O-].C[O-].C[O-].[Ti+4].[c-]1ccccc1.
What is the InChIKey of benzene;methanolate;titanium(4+)?
The InChIKey is VDTSQRYJSZHFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5.3CH3O.Ti/c1-2-4-6-5-3-1;3*1-2;/h1-5H;3*1H3;/q4*-1;+4.
What are the key properties of benzene;methanolate;titanium(4+)?
benzene;methanolate;titanium(4+) has a molecular weight of 218.07 g/mol, XLogP of -1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methanolate;titanium(4+) is sourced from PubChem (CID 46928376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).