[5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid

C12H14O6P2 — CID 102099727

IUPAC[5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid
SMILESO=P(O)(O)Cc1cccc2c(CP(=O)(O)O)cccc12
InChIInChI=1S/C12H14O6P2/c13-19(14,15)7-9-3-1-5-11-10(8-20(16,17)18)4-2-6-12(9)11/h1-6H,7-8H2,(H2,13,14,15)(H2,16,17,18)
InChIKeyLUARLBUDLFYMTF-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.20
Rot. Bonds4

About [5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid

[5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid (PubChem CID 102099727) has the molecular formula C12H14O6P2 and a molecular weight of 316.19 g/mol. Its IUPAC name is [5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid.

Molecular Properties

Compound Name[5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid
PubChem CID102099727
Molecular FormulaC12H14O6P2
Molecular Weight316.19 g/mol
Exact Mass316.03
IUPAC Name[5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid
SMILESO=P(O)(O)Cc1cccc2c(CP(=O)(O)O)cccc12
InChIInChI=1S/C12H14O6P2/c13-19(14,15)7-9-3-1-5-11-10(8-20(16,17)18)4-2-6-12(9)11/h1-6H,7-8H2,(H2,13,14,15)(H2,16,17,18)
InChIKeyLUARLBUDLFYMTF-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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Related Compounds

(2-ethylphenyl)methylphosphonic acid
CID 70598773
(2-chlorophenyl)methylphosphonic acid
CID 23356121
2-[2-(phosphonomethyl)phenyl]acetic acid
CID 19803397
(2-fluorophenyl)methylphosphonic acid
CID 14926086
[2,3-dihydroxy-4-(phosphonomethyl)phenyl]methylphosphonic acid
CID 102313715
(1-ethoxynaphthalen-2-yl)methylphosphonic acid
CID 152656147
[2-(ethoxymethyl)-3-(phosphonomethyl)phenyl]methylphosphonic acid
CID 58454956
quinolin-8-ylmethylphosphonic acid
CID 12629202
[4-octoxy-8-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid
CID 154322233
(2S)-2-amino-3-naphthalen-1-yl-3-[2-(phosphonomethyl)phenyl]propanoic acid
CID 66820502
[2-(naphthalen-1-ylmethyl)-3-phosphonopropyl]phosphonic acid
CID 88666663
disodium;naphthalen-1-ylmethyl-dioxido-oxo-λ5-phosphane
CID 172839887

Frequently Asked Questions

What is the IUPAC name of [5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid?
The IUPAC name of [5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid (CID 102099727) is [5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid.
What is the SMILES notation for [5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid?
The canonical SMILES for [5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid is O=P(O)(O)Cc1cccc2c(CP(=O)(O)O)cccc12.
What is the InChIKey of [5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid?
The InChIKey is LUARLBUDLFYMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6P2/c13-19(14,15)7-9-3-1-5-11-10(8-20(16,17)18)4-2-6-12(9)11/h1-6H,7-8H2,(H2,13,14,15)(H2,16,17,18).
What are the key properties of [5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid?
[5-(phosphonomethyl)naphthalen-1-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 [5-(phosphonomethyl)naphthalen-1-yl]methylphosphonic acid is sourced from PubChem (CID 102099727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).