[7-(phosphonomethyl)naphthalen-2-yl]methylphosphonic acid

C12H14O6P2 — CID 18957696

IUPAC[7-(phosphonomethyl)naphthalen-2-yl]methylphosphonic acid
SMILESO=P(O)(O)Cc1ccc2ccc(CP(=O)(O)O)cc2c1
InChIInChI=1S/C12H14O6P2/c13-19(14,15)7-9-1-3-11-4-2-10(6-12(11)5-9)8-20(16,17)18/h1-6H,7-8H2,(H2,13,14,15)(H2,16,17,18)
InChIKeySCIVAOSYFFUEPG-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.20
Rot. Bonds4

About [7-(phosphonomethyl)naphthalen-2-yl]methylphosphonic acid

[7-(phosphonomethyl)naphthalen-2-yl]methylphosphonic acid (PubChem CID 18957696) has the molecular formula C12H14O6P2 and a molecular weight of 316.19 g/mol. Its IUPAC name is [7-(phosphonomethyl)naphthalen-2-yl]methylphosphonic acid.

Molecular Properties

Compound Name[7-(phosphonomethyl)naphthalen-2-yl]methylphosphonic acid
PubChem CID18957696
Molecular FormulaC12H14O6P2
Molecular Weight316.19 g/mol
Exact Mass316.03
IUPAC Name[7-(phosphonomethyl)naphthalen-2-yl]methylphosphonic acid
SMILESO=P(O)(O)Cc1ccc2ccc(CP(=O)(O)O)cc2c1
InChIInChI=1S/C12H14O6P2/c13-19(14,15)7-9-1-3-11-4-2-10(6-12(11)5-9)8-20(16,17)18/h1-6H,7-8H2,(H2,13,14,15)(H2,16,17,18)
InChIKeySCIVAOSYFFUEPG-UHFFFAOYSA-N
XLogP2.20
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(phosphonomethyl)naphthalen-2-yl]methylphosphonic acid?
The IUPAC name of [7-(phosphonomethyl)naphthalen-2-yl]methylphosphonic acid (CID 18957696) is [7-(phosphonomethyl)naphthalen-2-yl]methylphosphonic acid.
What is the SMILES notation for [7-(phosphonomethyl)naphthalen-2-yl]methylphosphonic acid?
The canonical SMILES for [7-(phosphonomethyl)naphthalen-2-yl]methylphosphonic acid is O=P(O)(O)Cc1ccc2ccc(CP(=O)(O)O)cc2c1.
What is the InChIKey of [7-(phosphonomethyl)naphthalen-2-yl]methylphosphonic acid?
The InChIKey is SCIVAOSYFFUEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6P2/c13-19(14,15)7-9-1-3-11-4-2-10(6-12(11)5-9)8-20(16,17)18/h1-6H,7-8H2,(H2,13,14,15)(H2,16,17,18).
What are the key properties of [7-(phosphonomethyl)naphthalen-2-yl]methylphosphonic acid?
[7-(phosphonomethyl)naphthalen-2-yl]methylphosphonic acid has a molecular weight of 316.19 g/mol, XLogP of 2.20, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(phosphonomethyl)naphthalen-2-yl]methylphosphonic acid is sourced from PubChem (CID 18957696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).