benzoic acid;titanium;dihydrate

C7H10O4Ti — CID 173067464

IUPACbenzoic acid;titanium;dihydrate
SMILESO.O.O=C(O)c1ccccc1.[Ti]
InChIInChI=1S/C7H6O2.2H2O.Ti/c8-7(9)6-4-2-1-3-5-6;;;/h1-5H,(H,8,9);2*1H2;
InChIKeyWHIGIELKBTYRCV-UHFFFAOYSA-N
MW206.02 g/mol
LogP-0.27
Rot. Bonds1

About benzoic acid;titanium;dihydrate

benzoic acid;titanium;dihydrate (PubChem CID 173067464) has the molecular formula C7H10O4Ti and a molecular weight of 206.02 g/mol. Its IUPAC name is benzoic acid;titanium;dihydrate.

Molecular Properties

Compound Namebenzoic acid;titanium;dihydrate
PubChem CID173067464
Molecular FormulaC7H10O4Ti
Molecular Weight206.02 g/mol
Exact Mass206.01
IUPAC Namebenzoic acid;titanium;dihydrate
SMILESO.O.O=C(O)c1ccccc1.[Ti]
InChIInChI=1S/C7H6O2.2H2O.Ti/c8-7(9)6-4-2-1-3-5-6;;;/h1-5H,(H,8,9);2*1H2;
InChIKeyWHIGIELKBTYRCV-UHFFFAOYSA-N
XLogP-0.27
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.02
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;titanium;dihydrate?
The IUPAC name of benzoic acid;titanium;dihydrate (CID 173067464) is benzoic acid;titanium;dihydrate.
What is the SMILES notation for benzoic acid;titanium;dihydrate?
The canonical SMILES for benzoic acid;titanium;dihydrate is O.O.O=C(O)c1ccccc1.[Ti].
What is the InChIKey of benzoic acid;titanium;dihydrate?
The InChIKey is WHIGIELKBTYRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.2H2O.Ti/c8-7(9)6-4-2-1-3-5-6;;;/h1-5H,(H,8,9);2*1H2;.
What are the key properties of benzoic acid;titanium;dihydrate?
benzoic acid;titanium;dihydrate has a molecular weight of 206.02 g/mol, XLogP of -0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;titanium;dihydrate is sourced from PubChem (CID 173067464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).