[1,4-Phenylenebis(methylene)]bis(phosphonicacid) | C8H12O6P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2WV2
FormulaC8H12O6P2
IUPAC InChI Key
ZURHBENZJDSCRG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H12O6P2/c9-15(10,11)5-7-1-2-8(4-3-7)6-16(12,13)14/h1-4H,5-6H2,(H2,9,10,11)(H2,12,13,14)
IUPAC Name
[4-(phosphonomethyl)phenyl]methylphosphonic acid
Common Name[1,4-Phenylenebis(methylene)]bis(phosphonicacid)
Canonical SMILES (Daylight)
OP(=O)(Cc1ccc(cc1)CP(=O)(O)O)O
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID127459
ChemSpider ID136587
ChEMBL ID 358865
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time7:31:44 (hh:mm:ss)

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