phenylmethanediol;titanium;bis(titanium(3+));dihydrate

C7H12O4Ti3+6 — CID 139244939

IUPACphenylmethanediol;titanium;bis(titanium(3+));dihydrate
SMILESO.O.OC(O)c1ccccc1.[Ti+3].[Ti+3].[Ti]
InChIInChI=1S/C7H8O2.2H2O.3Ti/c8-7(9)6-4-2-1-3-5-6;;;;;/h1-5,7-9H;2*1H2;;;/q;;;;2*+3
InChIKeySZVRCMRSVRJPJT-UHFFFAOYSA-N
MW303.77 g/mol
LogP-0.99
Rot. Bonds1

About phenylmethanediol;titanium;bis(titanium(3+));dihydrate

phenylmethanediol;titanium;bis(titanium(3+));dihydrate (PubChem CID 139244939) has the molecular formula C7H12O4Ti3+6 and a molecular weight of 303.77 g/mol. Its IUPAC name is phenylmethanediol;titanium;bis(titanium(3+));dihydrate.

Molecular Properties

Compound Namephenylmethanediol;titanium;bis(titanium(3+));dihydrate
PubChem CID139244939
Molecular FormulaC7H12O4Ti3+6
Molecular Weight303.77 g/mol
Exact Mass303.91
IUPAC Namephenylmethanediol;titanium;bis(titanium(3+));dihydrate
SMILESO.O.OC(O)c1ccccc1.[Ti+3].[Ti+3].[Ti]
InChIInChI=1S/C7H8O2.2H2O.3Ti/c8-7(9)6-4-2-1-3-5-6;;;;;/h1-5,7-9H;2*1H2;;;/q;;;;2*+3
InChIKeySZVRCMRSVRJPJT-UHFFFAOYSA-N
XLogP-0.99
TPSA103.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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1,2-diphenylethane-1,2-diol
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1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
(4-phenyldiazenylphenyl)methanediol
CID 88611351
(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 69001631
(2S)-2-hydroxy-2-phenylacetic acid;hydrate
CID 139987845
(1S)-1-phenylethanol
CID 157125626
benzene;2-phenylethane-1,1,2-triol
CID 174439943
carbanide;2-methylpropane-1,2-diol;heptadecakis(2-methylpropan-2-ol);niobium;tetrakis(niobium(2+));phenylmethanediol;tantalum;bis(tantalum(2+));pentadecahydrate
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CID 156782934

Frequently Asked Questions

What is the IUPAC name of phenylmethanediol;titanium;bis(titanium(3+));dihydrate?
The IUPAC name of phenylmethanediol;titanium;bis(titanium(3+));dihydrate (CID 139244939) is phenylmethanediol;titanium;bis(titanium(3+));dihydrate.
What is the SMILES notation for phenylmethanediol;titanium;bis(titanium(3+));dihydrate?
The canonical SMILES for phenylmethanediol;titanium;bis(titanium(3+));dihydrate is O.O.OC(O)c1ccccc1.[Ti+3].[Ti+3].[Ti].
What is the InChIKey of phenylmethanediol;titanium;bis(titanium(3+));dihydrate?
The InChIKey is SZVRCMRSVRJPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2.2H2O.3Ti/c8-7(9)6-4-2-1-3-5-6;;;;;/h1-5,7-9H;2*1H2;;;/q;;;;2*+3.
What are the key properties of phenylmethanediol;titanium;bis(titanium(3+));dihydrate?
phenylmethanediol;titanium;bis(titanium(3+));dihydrate has a molecular weight of 303.77 g/mol, XLogP of -0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethanediol;titanium;bis(titanium(3+));dihydrate is sourced from PubChem (CID 139244939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).