terephthalic acid

C48H36O24 — CID 160582437

IUPACterephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/6C8H6O4/c6*9-7(10)5-1-2-6(4-3-5)8(11)12/h6*1-4H,(H,9,10)(H,11,12)
InChIKeyRBYNBATVTLGINL-UHFFFAOYSA-N
MW996.79 g/mol
LogP6.50
Rot. Bonds12

About terephthalic acid

terephthalic acid (PubChem CID 160582437) has the molecular formula C48H36O24 and a molecular weight of 996.79 g/mol. Its IUPAC name is terephthalic acid.

Molecular Properties

Compound Nameterephthalic acid
PubChem CID160582437
Molecular FormulaC48H36O24
Molecular Weight996.79 g/mol
Exact Mass996.16
IUPAC Nameterephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/6C8H6O4/c6*9-7(10)5-1-2-6(4-3-5)8(11)12/h6*1-4H,(H,9,10)(H,11,12)
InChIKeyRBYNBATVTLGINL-UHFFFAOYSA-N
XLogP6.50
TPSA447.60 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500996.79
LogP ≤ 56.50
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Related Compounds

chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
ethene;terephthalic acid
CID 18755810
oxophosphane;terephthalic acid
CID 175391404
potassium;terephthalic acid;hydroxide
CID 157415014
zinc;oxygen(2-);terephthalic acid
CID 68542267
silver;terephthalic acid;zinc
CID 88512761
cobalt;nickel;terephthalic acid
CID 175016500
lithium;copper;hydride;terephthalic acid
CID 175298386
acetic acid;terephthalic acid
CID 158530154
bromoruthenium;terephthalic acid
CID 87470713

Frequently Asked Questions

What is the IUPAC name of terephthalic acid?
The IUPAC name of terephthalic acid (CID 160582437) is terephthalic acid.
What is the SMILES notation for terephthalic acid?
The canonical SMILES for terephthalic acid is O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of terephthalic acid?
The InChIKey is RBYNBATVTLGINL-UHFFFAOYSA-N. The full InChI is InChI=1S/6C8H6O4/c6*9-7(10)5-1-2-6(4-3-5)8(11)12/h6*1-4H,(H,9,10)(H,11,12).
What are the key properties of terephthalic acid?
terephthalic acid has a molecular weight of 996.79 g/mol, XLogP of 6.50, 12 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for terephthalic acid is sourced from PubChem (CID 160582437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).