3,5-bis(dimethoxyphosphorylmethyl)benzoic acid

C13H20O8P2 — CID 15881526

IUPAC3,5-bis(dimethoxyphosphorylmethyl)benzoic acid
SMILESCOP(=O)(Cc1cc(CP(=O)(OC)OC)cc(C(=O)O)c1)OC
InChIInChI=1S/C13H20O8P2/c1-18-22(16,19-2)8-10-5-11(7-12(6-10)13(14)15)9-23(17,20-3)21-4/h5-7H,8-9H2,1-4H3,(H,14,15)
InChIKeyWBIBRBZPWGXWAI-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.36
Rot. Bonds9

About 3,5-bis(dimethoxyphosphorylmethyl)benzoic acid

3,5-bis(dimethoxyphosphorylmethyl)benzoic acid (PubChem CID 15881526) has the molecular formula C13H20O8P2 and a molecular weight of 366.24 g/mol. Its IUPAC name is 3,5-bis(dimethoxyphosphorylmethyl)benzoic acid.

Molecular Properties

Compound Name3,5-bis(dimethoxyphosphorylmethyl)benzoic acid
PubChem CID15881526
Molecular FormulaC13H20O8P2
Molecular Weight366.24 g/mol
Exact Mass366.06
IUPAC Name3,5-bis(dimethoxyphosphorylmethyl)benzoic acid
SMILESCOP(=O)(Cc1cc(CP(=O)(OC)OC)cc(C(=O)O)c1)OC
InChIInChI=1S/C13H20O8P2/c1-18-22(16,19-2)8-10-5-11(7-12(6-10)13(14)15)9-23(17,20-3)21-4/h5-7H,8-9H2,1-4H3,(H,14,15)
InChIKeyWBIBRBZPWGXWAI-UHFFFAOYSA-N
XLogP3.36
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(diethoxyphosphorylmethyl)-3,5-bis(dimethoxyphosphorylmethyl)benzamide
CID 102245240
methyl (E)-2-[3-(dimethoxyphosphorylmethyl)phenyl]-3-methoxyprop-2-enoate
CID 10686700
3-(hydroxymethyl)-5-methoxybenzoic acid
CID 66589238
4-(2-dimethoxyphosphoryl-2-fluoroethyl)benzoic acid
CID 87667457
5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174499523
3,5-dihexylbenzoic acid
CID 141246135
3-fluoro-5-[2-(2-methoxyethoxy)ethoxymethyl]benzoic acid
CID 104567444
3-(bromomethyl)-5-(ethoxymethyl)benzoic acid
CID 21250898
3-[[4-di(propan-2-yloxy)phosphorylphenyl]methyl]-5-(propan-2-yloxymethyl)benzoic acid
CID 174615833
tert-butyl-[4-(dimethoxyphosphorylmethyl)-2-methoxy-6-methylphenoxy]-dimethylsilane
CID 91342581
5-[4-(3,5-dicarboxyphenyl)-2,3,5,6-tetramethoxyphenyl]benzene-1,3-dicarboxylic acid
CID 163207086
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(dimethoxyphosphorylmethyl)benzoic acid?
The IUPAC name of 3,5-bis(dimethoxyphosphorylmethyl)benzoic acid (CID 15881526) is 3,5-bis(dimethoxyphosphorylmethyl)benzoic acid.
What is the SMILES notation for 3,5-bis(dimethoxyphosphorylmethyl)benzoic acid?
The canonical SMILES for 3,5-bis(dimethoxyphosphorylmethyl)benzoic acid is COP(=O)(Cc1cc(CP(=O)(OC)OC)cc(C(=O)O)c1)OC.
What is the InChIKey of 3,5-bis(dimethoxyphosphorylmethyl)benzoic acid?
The InChIKey is WBIBRBZPWGXWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O8P2/c1-18-22(16,19-2)8-10-5-11(7-12(6-10)13(14)15)9-23(17,20-3)21-4/h5-7H,8-9H2,1-4H3,(H,14,15).
What are the key properties of 3,5-bis(dimethoxyphosphorylmethyl)benzoic acid?
3,5-bis(dimethoxyphosphorylmethyl)benzoic acid has a molecular weight of 366.24 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(dimethoxyphosphorylmethyl)benzoic acid is sourced from PubChem (CID 15881526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).