1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate

C15H13O7P — CID 57186966

IUPAC1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate
SMILESO=C(OCc1ccccc1)c1ccccc1C(=O)OP(=O)(O)O
InChIInChI=1S/C15H13O7P/c16-14(21-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(17)22-23(18,19)20/h1-9H,10H2,(H2,18,19,20)
InChIKeyICLMEYAVNOOVMX-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.29
Rot. Bonds5

About 1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate

1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate (PubChem CID 57186966) has the molecular formula C15H13O7P and a molecular weight of 336.24 g/mol. Its IUPAC name is 1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate
PubChem CID57186966
Molecular FormulaC15H13O7P
Molecular Weight336.24 g/mol
Exact Mass336.04
IUPAC Name1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate
SMILESO=C(OCc1ccccc1)c1ccccc1C(=O)OP(=O)(O)O
InChIInChI=1S/C15H13O7P/c16-14(21-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(17)22-23(18,19)20/h1-9H,10H2,(H2,18,19,20)
InChIKeyICLMEYAVNOOVMX-UHFFFAOYSA-N
XLogP2.29
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431
benzyl 2-(3-hydroxypropanoyl)benzoate
CID 164827518
bis(4-methylpentan-2-yl) benzene-1,2-dicarboxylate;dibenzyl benzene-1,2-dicarboxylate
CID 175392349
azanium (2-oxo-2-phenylmethoxyethyl)phosphonic acid
CID 21123143
benzyl benzoate
CID 2345
5-hydroxy-2-phenylmethoxycarbonylbenzoic acid
CID 70424833
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
benzyl 2-(dimethylamino)benzoate
CID 58143131
benzyl 2,3-difluorobenzoate
CID 62867579
benzyl 2-fluoro-3-hydroxybenzoate
CID 561298
azane;hydroxy-(hydroxy(dioxo)chromio)oxy-dioxochromium;2-phenylmethoxycarbonylbenzoic acid
CID 172697544
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate (CID 57186966) is 1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate is O=C(OCc1ccccc1)c1ccccc1C(=O)OP(=O)(O)O.
What is the InChIKey of 1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate?
The InChIKey is ICLMEYAVNOOVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13O7P/c16-14(21-10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)15(17)22-23(18,19)20/h1-9H,10H2,(H2,18,19,20).
What are the key properties of 1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate?
1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate has a molecular weight of 336.24 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-phosphono benzene-1,2-dicarboxylate is sourced from PubChem (CID 57186966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).