3-(2-carboxy-3-phosphonopropyl)benzoic acid

C11H13O7P — CID 11492994

IUPAC3-(2-carboxy-3-phosphonopropyl)benzoic acid
SMILESO=C(O)c1cccc(CC(CP(=O)(O)O)C(=O)O)c1
InChIInChI=1S/C11H13O7P/c12-10(13)8-3-1-2-7(4-8)5-9(11(14)15)6-19(16,17)18/h1-4,9H,5-6H2,(H,12,13)(H,14,15)(H2,16,17,18)
InChIKeyJQOYXWMDISLLFO-UHFFFAOYSA-N
MW288.19 g/mol
LogP0.81
Rot. Bonds6

About 3-(2-carboxy-3-phosphonopropyl)benzoic acid

3-(2-carboxy-3-phosphonopropyl)benzoic acid (PubChem CID 11492994) has the molecular formula C11H13O7P and a molecular weight of 288.19 g/mol. Its IUPAC name is 3-(2-carboxy-3-phosphonopropyl)benzoic acid.

Molecular Properties

Compound Name3-(2-carboxy-3-phosphonopropyl)benzoic acid
PubChem CID11492994
Molecular FormulaC11H13O7P
Molecular Weight288.19 g/mol
Exact Mass288.04
IUPAC Name3-(2-carboxy-3-phosphonopropyl)benzoic acid
SMILESO=C(O)c1cccc(CC(CP(=O)(O)O)C(=O)O)c1
InChIInChI=1S/C11H13O7P/c12-10(13)8-3-1-2-7(4-8)5-9(11(14)15)6-19(16,17)18/h1-4,9H,5-6H2,(H,12,13)(H,14,15)(H2,16,17,18)
InChIKeyJQOYXWMDISLLFO-UHFFFAOYSA-N
XLogP0.81
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 50.81
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

Isophthalic Acid
CID 8496
4-Isopropylbenzoic Acid
CID 10820
3-(Trifluoromethyl)benzoic acid
CID 9963
3-Methylbenzoic acid
CID 7418
4-Ethylbenzoic Acid
CID 12086
1,3,5-Benzenetricarboxylic acid
CID 11138
3,5-Dimethylbenzoic acid
CID 10356
4-Isobutylbenzoic acid
CID 38111
4-Butylbenzoic acid
CID 88631
(1,1'-Biphenyl)-3-carboxylic acid
CID 12854
2,3-Dimethylbenzoic acid
CID 11782
4-Propylbenzoic acid
CID 137601

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxy-3-phosphonopropyl)benzoic acid?
The IUPAC name of 3-(2-carboxy-3-phosphonopropyl)benzoic acid (CID 11492994) is 3-(2-carboxy-3-phosphonopropyl)benzoic acid.
What is the SMILES notation for 3-(2-carboxy-3-phosphonopropyl)benzoic acid?
The canonical SMILES for 3-(2-carboxy-3-phosphonopropyl)benzoic acid is O=C(O)c1cccc(CC(CP(=O)(O)O)C(=O)O)c1.
What is the InChIKey of 3-(2-carboxy-3-phosphonopropyl)benzoic acid?
The InChIKey is JQOYXWMDISLLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13O7P/c12-10(13)8-3-1-2-7(4-8)5-9(11(14)15)6-19(16,17)18/h1-4,9H,5-6H2,(H,12,13)(H,14,15)(H2,16,17,18).
What are the key properties of 3-(2-carboxy-3-phosphonopropyl)benzoic acid?
3-(2-carboxy-3-phosphonopropyl)benzoic acid has a molecular weight of 288.19 g/mol, XLogP of 0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxy-3-phosphonopropyl)benzoic acid is sourced from PubChem (CID 11492994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).