benzoic acid;trihydrate;dihydrochloride

C7H14Cl2O5 — CID 141054902

IUPACbenzoic acid;trihydrate;dihydrochloride
SMILESCl.Cl.O.O.O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.2ClH.3H2O/c8-7(9)6-4-2-1-3-5-6;;;;;/h1-5H,(H,8,9);2*1H;3*1H2
InChIKeySDKNNJZSWFPHLN-UHFFFAOYSA-N
MW249.09 g/mol
LogP-0.25
Rot. Bonds1

About benzoic acid;trihydrate;dihydrochloride

benzoic acid;trihydrate;dihydrochloride (PubChem CID 141054902) has the molecular formula C7H14Cl2O5 and a molecular weight of 249.09 g/mol. Its IUPAC name is benzoic acid;trihydrate;dihydrochloride.

Molecular Properties

Compound Namebenzoic acid;trihydrate;dihydrochloride
PubChem CID141054902
Molecular FormulaC7H14Cl2O5
Molecular Weight249.09 g/mol
Exact Mass248.02
IUPAC Namebenzoic acid;trihydrate;dihydrochloride
SMILESCl.Cl.O.O.O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.2ClH.3H2O/c8-7(9)6-4-2-1-3-5-6;;;;;/h1-5H,(H,8,9);2*1H;3*1H2
InChIKeySDKNNJZSWFPHLN-UHFFFAOYSA-N
XLogP-0.25
TPSA131.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.09
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;trihydrate;dihydrochloride?
The IUPAC name of benzoic acid;trihydrate;dihydrochloride (CID 141054902) is benzoic acid;trihydrate;dihydrochloride.
What is the SMILES notation for benzoic acid;trihydrate;dihydrochloride?
The canonical SMILES for benzoic acid;trihydrate;dihydrochloride is Cl.Cl.O.O.O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;trihydrate;dihydrochloride?
The InChIKey is SDKNNJZSWFPHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.2ClH.3H2O/c8-7(9)6-4-2-1-3-5-6;;;;;/h1-5H,(H,8,9);2*1H;3*1H2.
What are the key properties of benzoic acid;trihydrate;dihydrochloride?
benzoic acid;trihydrate;dihydrochloride has a molecular weight of 249.09 g/mol, XLogP of -0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;trihydrate;dihydrochloride is sourced from PubChem (CID 141054902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).