hydron;terephthalate

C8H6O4 — CID 22416364

IUPAChydron;terephthalate
SMILESO=C([O-])c1ccc(C(=O)[O-])cc1.[H+].[H+]
InChIInChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKeyKKEYFWRCBNTPAC-UHFFFAOYSA-N
MW166.13 g/mol
LogP-1.36
Rot. Bonds2

About hydron;terephthalate

hydron;terephthalate (PubChem CID 22416364) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is hydron;terephthalate.

Molecular Properties

Compound Namehydron;terephthalate
PubChem CID22416364
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Namehydron;terephthalate
SMILESO=C([O-])c1ccc(C(=O)[O-])cc1.[H+].[H+]
InChIInChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKeyKKEYFWRCBNTPAC-UHFFFAOYSA-N
XLogP-1.36
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of hydron;terephthalate?
The IUPAC name of hydron;terephthalate (CID 22416364) is hydron;terephthalate.
What is the SMILES notation for hydron;terephthalate?
The canonical SMILES for hydron;terephthalate is O=C([O-])c1ccc(C(=O)[O-])cc1.[H+].[H+].
What is the InChIKey of hydron;terephthalate?
The InChIKey is KKEYFWRCBNTPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12).
What are the key properties of hydron;terephthalate?
hydron;terephthalate has a molecular weight of 166.13 g/mol, XLogP of -1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;terephthalate is sourced from PubChem (CID 22416364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).