2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid

C14H20FO6P3 — CID 142037529

IUPAC2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)Cc1ccccc1C(F)(P)P)C(=O)O
InChIInChI=1S/C14H20FO6P3/c15-14(22,23)11-4-2-1-3-9(11)7-24(20,21)8-10(13(18)19)5-6-12(16)17/h1-4,10H,5-8,22-23H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyAUXOHXHHEMYPAW-UHFFFAOYSA-N
MW396.23 g/mol
LogP2.85
Rot. Bonds9

About 2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid

2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid (PubChem CID 142037529) has the molecular formula C14H20FO6P3 and a molecular weight of 396.23 g/mol. Its IUPAC name is 2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
PubChem CID142037529
Molecular FormulaC14H20FO6P3
Molecular Weight396.23 g/mol
Exact Mass396.05
IUPAC Name2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)Cc1ccccc1C(F)(P)P)C(=O)O
InChIInChI=1S/C14H20FO6P3/c15-14(22,23)11-4-2-1-3-9(11)7-24(20,21)8-10(13(18)19)5-6-12(16)17/h1-4,10H,5-8,22-23H2,(H,16,17)(H,18,19)(H,20,21)
InChIKeyAUXOHXHHEMYPAW-UHFFFAOYSA-N
XLogP2.85
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 10884611
2-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460555
2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid
CID 151105625
2-[[hydroxy-[[3-(trifluoromethyl)anilino]methyl]phosphoryl]methyl]pentanedioic acid
CID 22460482
2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
CID 88884036
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid
CID 21338253
2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
CID 19357697
2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid
CID 54106735
4-amino-5-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 62962954
2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid
CID 18403085
2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460598

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid (CID 142037529) is 2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid is O=C(O)CCC(CP(=O)(O)Cc1ccccc1C(F)(P)P)C(=O)O.
What is the InChIKey of 2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid?
The InChIKey is AUXOHXHHEMYPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FO6P3/c15-14(22,23)11-4-2-1-3-9(11)7-24(20,21)8-10(13(18)19)5-6-12(16)17/h1-4,10H,5-8,22-23H2,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid?
2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid has a molecular weight of 396.23 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 142037529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).