2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid

C12H14FO6P — CID 151105625

IUPAC2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)c1ccccc1F)C(=O)O
InChIInChI=1S/C12H14FO6P/c13-9-3-1-2-4-10(9)20(18,19)7-8(12(16)17)5-6-11(14)15/h1-4,8H,5-7H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyMPAWFRNWRJOTLF-UHFFFAOYSA-N
MW304.21 g/mol
LogP1.29
Rot. Bonds7

About 2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid

2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid (PubChem CID 151105625) has the molecular formula C12H14FO6P and a molecular weight of 304.21 g/mol. Its IUPAC name is 2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid
PubChem CID151105625
Molecular FormulaC12H14FO6P
Molecular Weight304.21 g/mol
Exact Mass304.05
IUPAC Name2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)c1ccccc1F)C(=O)O
InChIInChI=1S/C12H14FO6P/c13-9-3-1-2-4-10(9)20(18,19)7-8(12(16)17)5-6-11(14)15/h1-4,8H,5-7H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyMPAWFRNWRJOTLF-UHFFFAOYSA-N
XLogP1.29
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 51.29
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-[[(2-fluoroanilino)methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460555
2-[[hydroxy-(2,3,4-trimethylphenyl)phosphoryl]methyl]pentanedioic acid
CID 54106735
2-[[hydroxy(pyridin-4-yl)phosphoryl]methyl]pentanedioic acid
CID 18403085
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 142037529
2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
CID 19357697
2-[[[(1,3-dioxoisoindol-2-yl)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460598
2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid
CID 21338253
2-[[[(2-chloroanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460516
2-[[hydroxy-[(2-methylanilino)-phenylmethyl]phosphoryl]methyl]pentanedioic acid
CID 22460593
2-[[[(2-carboxyanilino)-phenylmethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 22460640
2-[(2-fluorophenyl)methyl]-5-methylhex-5-enoic acid
CID 114473256

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid (CID 151105625) is 2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid is O=C(O)CCC(CP(=O)(O)c1ccccc1F)C(=O)O.
What is the InChIKey of 2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid?
The InChIKey is MPAWFRNWRJOTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FO6P/c13-9-3-1-2-4-10(9)20(18,19)7-8(12(16)17)5-6-11(14)15/h1-4,8H,5-7H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid?
2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid has a molecular weight of 304.21 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 151105625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).