disodium;ethene;terephthalate

C10H8Na2O4 — CID 175257755

IUPACdisodium;ethene;terephthalate
SMILESC=C.O=C([O-])c1ccc(C(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C8H6O4.C2H4.2Na/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2;;/h1-4H,(H,9,10)(H,11,12);1-2H2;;/q;;2*+1/p-2
InChIKeyWXXQCSHEGLUCNI-UHFFFAOYSA-L
MW238.15 g/mol
LogP-6.78
Rot. Bonds2

About disodium;ethene;terephthalate

disodium;ethene;terephthalate (PubChem CID 175257755) has the molecular formula C10H8Na2O4 and a molecular weight of 238.15 g/mol. Its IUPAC name is disodium;ethene;terephthalate.

Molecular Properties

Compound Namedisodium;ethene;terephthalate
PubChem CID175257755
Molecular FormulaC10H8Na2O4
Molecular Weight238.15 g/mol
Exact Mass238.02
IUPAC Namedisodium;ethene;terephthalate
SMILESC=C.O=C([O-])c1ccc(C(=O)[O-])cc1.[Na+].[Na+]
InChIInChI=1S/C8H6O4.C2H4.2Na/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2;;/h1-4H,(H,9,10)(H,11,12);1-2H2;;/q;;2*+1/p-2
InChIKeyWXXQCSHEGLUCNI-UHFFFAOYSA-L
XLogP-6.78
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.15
LogP ≤ 5-6.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of disodium;ethene;terephthalate?
The IUPAC name of disodium;ethene;terephthalate (CID 175257755) is disodium;ethene;terephthalate.
What is the SMILES notation for disodium;ethene;terephthalate?
The canonical SMILES for disodium;ethene;terephthalate is C=C.O=C([O-])c1ccc(C(=O)[O-])cc1.[Na+].[Na+].
What is the InChIKey of disodium;ethene;terephthalate?
The InChIKey is WXXQCSHEGLUCNI-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H6O4.C2H4.2Na/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-2;;/h1-4H,(H,9,10)(H,11,12);1-2H2;;/q;;2*+1/p-2.
What are the key properties of disodium;ethene;terephthalate?
disodium;ethene;terephthalate has a molecular weight of 238.15 g/mol, XLogP of -6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;ethene;terephthalate is sourced from PubChem (CID 175257755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).