5-phosphorosooxybenzene-1,2,4-tricarboxylic acid

C9H5O8P — CID 174773799

IUPAC5-phosphorosooxybenzene-1,2,4-tricarboxylic acid
SMILESO=POc1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C9H5O8P/c10-7(11)3-1-5(9(14)15)6(17-18-16)2-4(3)8(12)13/h1-2H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyWLXVSEALFQIUKO-UHFFFAOYSA-N
MW272.11 g/mol
LogP1.37
Rot. Bonds5

About 5-phosphorosooxybenzene-1,2,4-tricarboxylic acid

5-phosphorosooxybenzene-1,2,4-tricarboxylic acid (PubChem CID 174773799) has the molecular formula C9H5O8P and a molecular weight of 272.11 g/mol. Its IUPAC name is 5-phosphorosooxybenzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name5-phosphorosooxybenzene-1,2,4-tricarboxylic acid
PubChem CID174773799
Molecular FormulaC9H5O8P
Molecular Weight272.11 g/mol
Exact Mass271.97
IUPAC Name5-phosphorosooxybenzene-1,2,4-tricarboxylic acid
SMILESO=POc1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C9H5O8P/c10-7(11)3-1-5(9(14)15)6(17-18-16)2-4(3)8(12)13/h1-2H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyWLXVSEALFQIUKO-UHFFFAOYSA-N
XLogP1.37
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.11
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phosphorosooxybenzene-1,2,4-tricarboxylic acid?
The IUPAC name of 5-phosphorosooxybenzene-1,2,4-tricarboxylic acid (CID 174773799) is 5-phosphorosooxybenzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 5-phosphorosooxybenzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 5-phosphorosooxybenzene-1,2,4-tricarboxylic acid is O=POc1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 5-phosphorosooxybenzene-1,2,4-tricarboxylic acid?
The InChIKey is WLXVSEALFQIUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5O8P/c10-7(11)3-1-5(9(14)15)6(17-18-16)2-4(3)8(12)13/h1-2H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 5-phosphorosooxybenzene-1,2,4-tricarboxylic acid?
5-phosphorosooxybenzene-1,2,4-tricarboxylic acid has a molecular weight of 272.11 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phosphorosooxybenzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 174773799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).