[2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid

C8H13FNO6P2+ — CID 59698334

IUPAC[2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid
SMILESCP(=O)(O)C(O)(C[n+]1cccc(F)c1)P(=O)(O)O
InChIInChI=1S/C8H12FNO6P2/c1-17(12,13)8(11,18(14,15)16)6-10-4-2-3-7(9)5-10/h2-5,11H,6H2,1H3,(H2-,12,13,14,15,16)/p+1
InChIKeyQKWIZOWHTOEXHQ-UHFFFAOYSA-O
MW300.14 g/mol
LogP-0.16
Rot. Bonds4

About [2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid

[2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid (PubChem CID 59698334) has the molecular formula C8H13FNO6P2+ and a molecular weight of 300.14 g/mol. Its IUPAC name is [2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid.

Molecular Properties

Compound Name[2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid
PubChem CID59698334
Molecular FormulaC8H13FNO6P2+
Molecular Weight300.14 g/mol
Exact Mass300.02
IUPAC Name[2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid
SMILESCP(=O)(O)C(O)(C[n+]1cccc(F)c1)P(=O)(O)O
InChIInChI=1S/C8H12FNO6P2/c1-17(12,13)8(11,18(14,15)16)6-10-4-2-3-7(9)5-10/h2-5,11H,6H2,1H3,(H2-,12,13,14,15,16)/p+1
InChIKeyQKWIZOWHTOEXHQ-UHFFFAOYSA-O
XLogP-0.16
TPSA118.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

hydroxy-[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-2-(3-phenylpyridin-1-ium-1-yl)ethyl]phosphinate
CID 59698327
sodium [2-(3-bromopyridin-1-ium-1-yl)-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate
CID 23680015
hydroxy-[1-hydroxy-2-[3-(1H-imidazol-5-yl)pyridin-1-ium-1-yl]-1-phosphonoethyl]phosphinate
CID 59822041
[1-(3-fluorophenyl)-1-hydroxy-3-trimethylsilylpropyl]phosphonic acid
CID 174402732
[2-[1-(3-acetamido-2-hydroxypropyl)pyridin-1-ium-3-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
CID 59866303
[1-hydroxy-1-phosphono-2-(1H-pyrazol-2-ium-2-yl)ethyl]phosphonic acid
CID 101429576
(3-fluorophenyl)methylphosphonic acid
CID 14926087
1-[(4-fluorophenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 69331549
2-hydroxy-2-phosphono-3-[1-(2-sulfanylideneethyl)pyridin-1-ium-3-yl]propanoic acid chloride
CID 19084801
1,1-bis(4-fluorophenyl)ethylphosphonic acid
CID 66796812
2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride
CID 19084782
[2-(3-benzoylpyridin-1-ium-1-yl)-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid
CID 59698338

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid?
The IUPAC name of [2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid (CID 59698334) is [2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid.
What is the SMILES notation for [2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid?
The canonical SMILES for [2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid is CP(=O)(O)C(O)(C[n+]1cccc(F)c1)P(=O)(O)O.
What is the InChIKey of [2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid?
The InChIKey is QKWIZOWHTOEXHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12FNO6P2/c1-17(12,13)8(11,18(14,15)16)6-10-4-2-3-7(9)5-10/h2-5,11H,6H2,1H3,(H2-,12,13,14,15,16)/p+1.
What are the key properties of [2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid?
[2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid has a molecular weight of 300.14 g/mol, XLogP of -0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoropyridin-1-ium-1-yl)-1-hydroxy-1-[hydroxy(methyl)phosphoryl]ethyl]phosphonic acid is sourced from PubChem (CID 59698334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).