carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid

C17H12O13 — CID 88603711

IUPACcarbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid
SMILESO=C(O)O.O=C(O)c1ccc(C(=O)O)c(OOc2cc(C(=O)O)ccc2C(=O)O)c1
InChIInChI=1S/C16H10O10.CH2O3/c17-13(18)7-1-3-9(15(21)22)11(5-7)25-26-12-6-8(14(19)20)2-4-10(12)16(23)24;2-1(3)4/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);(H2,2,3,4)
InChIKeyXSURIPOBBYVDTK-UHFFFAOYSA-N
MW424.27 g/mol
LogP2.07
Rot. Bonds7

About carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid

carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid (PubChem CID 88603711) has the molecular formula C17H12O13 and a molecular weight of 424.27 g/mol. Its IUPAC name is carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid.

Molecular Properties

Compound Namecarbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid
PubChem CID88603711
Molecular FormulaC17H12O13
Molecular Weight424.27 g/mol
Exact Mass424.03
IUPAC Namecarbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid
SMILESO=C(O)O.O=C(O)c1ccc(C(=O)O)c(OOc2cc(C(=O)O)ccc2C(=O)O)c1
InChIInChI=1S/C16H10O10.CH2O3/c17-13(18)7-1-3-9(15(21)22)11(5-7)25-26-12-6-8(14(19)20)2-4-10(12)16(23)24;2-1(3)4/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);(H2,2,3,4)
InChIKeyXSURIPOBBYVDTK-UHFFFAOYSA-N
XLogP2.07
TPSA225.19 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.27
LogP ≤ 52.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-carboxyperoxycarbonyloxyterephthalic acid
CID 21276584
2-pentoxyterephthalic acid
CID 86182031
2-diphenylphosphanyloxyterephthalic acid
CID 171479707
2-diphenylphosphoryloxyterephthalic acid
CID 175552705
2-octadecoxyterephthalic acid
CID 142668937
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
2-bromoterephthalic acid;dihydrochloride
CID 175123722
2-(2-methylsulfanylethoxy)terephthalic acid
CID 175240037
2-(4-ethoxyphenoxy)terephthalic acid
CID 19865560
2,3-diamino-5-(2,5-dicarboxyphenoxy)terephthalic acid
CID 141058063
2-(4-propan-2-yloxyphenoxy)terephthalic acid
CID 19865536
3,4-bis(methylperoxy)benzoic acid
CID 150438518

Frequently Asked Questions

What is the IUPAC name of carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid?
The IUPAC name of carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid (CID 88603711) is carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid.
What is the SMILES notation for carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid?
The canonical SMILES for carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid is O=C(O)O.O=C(O)c1ccc(C(=O)O)c(OOc2cc(C(=O)O)ccc2C(=O)O)c1.
What is the InChIKey of carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid?
The InChIKey is XSURIPOBBYVDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O10.CH2O3/c17-13(18)7-1-3-9(15(21)22)11(5-7)25-26-12-6-8(14(19)20)2-4-10(12)16(23)24;2-1(3)4/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24);(H2,2,3,4).
What are the key properties of carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid?
carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid has a molecular weight of 424.27 g/mol, XLogP of 2.07, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid is sourced from PubChem (CID 88603711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).