2-phosphonoterephthalic acid

C8H7O7P — CID 11708570

IUPAC2-phosphonoterephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(P(=O)(O)O)c1
InChIInChI=1S/C8H7O7P/c9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H2,13,14,15)
InChIKeyLSGSSTRMKJNXRE-UHFFFAOYSA-N
MW246.11 g/mol
LogP-0.11
Rot. Bonds3

About 2-phosphonoterephthalic acid

2-phosphonoterephthalic acid (PubChem CID 11708570) has the molecular formula C8H7O7P and a molecular weight of 246.11 g/mol. Its IUPAC name is 2-phosphonoterephthalic acid.

Molecular Properties

Compound Name2-phosphonoterephthalic acid
PubChem CID11708570
Molecular FormulaC8H7O7P
Molecular Weight246.11 g/mol
Exact Mass245.99
IUPAC Name2-phosphonoterephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(P(=O)(O)O)c1
InChIInChI=1S/C8H7O7P/c9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H2,13,14,15)
InChIKeyLSGSSTRMKJNXRE-UHFFFAOYSA-N
XLogP-0.11
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
tris(2-aminoterephthalic acid);iron
CID 146020005
2-bromoterephthalic acid;dihydrochloride
CID 175123722
4-hydroxybenzene-1,3-dicarboxylic acid
CID 161113247
2-(2-hydroxypropan-2-yl)terephthalic acid
CID 23192267
2-dihydroxyphosphanylterephthalic acid
CID 150017662
carbonic acid;2-(2,5-dicarboxyphenyl)peroxyterephthalic acid
CID 88603711
2-(chloromethyl)terephthalic acid
CID 90704685
2-(dihydroxymethyl)terephthalic acid
CID 5246334
2-diphenylphosphoryloxyterephthalic acid
CID 175552705
5-amino-2-phosphono-4-sulfanylbenzoic acid
CID 139919591

Frequently Asked Questions

What is the IUPAC name of 2-phosphonoterephthalic acid?
The IUPAC name of 2-phosphonoterephthalic acid (CID 11708570) is 2-phosphonoterephthalic acid.
What is the SMILES notation for 2-phosphonoterephthalic acid?
The canonical SMILES for 2-phosphonoterephthalic acid is O=C(O)c1ccc(C(=O)O)c(P(=O)(O)O)c1.
What is the InChIKey of 2-phosphonoterephthalic acid?
The InChIKey is LSGSSTRMKJNXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7O7P/c9-7(10)4-1-2-5(8(11)12)6(3-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H2,13,14,15).
What are the key properties of 2-phosphonoterephthalic acid?
2-phosphonoterephthalic acid has a molecular weight of 246.11 g/mol, XLogP of -0.11, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphonoterephthalic acid is sourced from PubChem (CID 11708570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).