(E)-3-(fluoromethyl)-4-phosphonobut-2-enoic acid

C5H8FO5P — CID 152766754

IUPAC(E)-3-(fluoromethyl)-4-phosphonobut-2-enoic acid
SMILESO=C(O)/C=C(\CF)CP(=O)(O)O
InChIInChI=1S/C5H8FO5P/c6-2-4(1-5(7)8)3-12(9,10)11/h1H,2-3H2,(H,7,8)(H2,9,10,11)/b4-1+
InChIKeyLFOLCQPZIQQZDG-DAFODLJHSA-N
MW198.09 g/mol
LogP0.14
Rot. Bonds4

About (E)-3-(fluoromethyl)-4-phosphonobut-2-enoic acid

(E)-3-(fluoromethyl)-4-phosphonobut-2-enoic acid (PubChem CID 152766754) has the molecular formula C5H8FO5P and a molecular weight of 198.09 g/mol. Its IUPAC name is (E)-3-(fluoromethyl)-4-phosphonobut-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(fluoromethyl)-4-phosphonobut-2-enoic acid
PubChem CID152766754
Molecular FormulaC5H8FO5P
Molecular Weight198.09 g/mol
Exact Mass198.01
IUPAC Name(E)-3-(fluoromethyl)-4-phosphonobut-2-enoic acid
SMILESO=C(O)/C=C(\CF)CP(=O)(O)O
InChIInChI=1S/C5H8FO5P/c6-2-4(1-5(7)8)3-12(9,10)11/h1H,2-3H2,(H,7,8)(H2,9,10,11)/b4-1+
InChIKeyLFOLCQPZIQQZDG-DAFODLJHSA-N
XLogP0.14
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.09
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(fluoromethyl)-4-phosphonobut-2-enoic acid?
The IUPAC name of (E)-3-(fluoromethyl)-4-phosphonobut-2-enoic acid (CID 152766754) is (E)-3-(fluoromethyl)-4-phosphonobut-2-enoic acid.
What is the SMILES notation for (E)-3-(fluoromethyl)-4-phosphonobut-2-enoic acid?
The canonical SMILES for (E)-3-(fluoromethyl)-4-phosphonobut-2-enoic acid is O=C(O)/C=C(\CF)CP(=O)(O)O.
What is the InChIKey of (E)-3-(fluoromethyl)-4-phosphonobut-2-enoic acid?
The InChIKey is LFOLCQPZIQQZDG-DAFODLJHSA-N. The full InChI is InChI=1S/C5H8FO5P/c6-2-4(1-5(7)8)3-12(9,10)11/h1H,2-3H2,(H,7,8)(H2,9,10,11)/b4-1+.
What are the key properties of (E)-3-(fluoromethyl)-4-phosphonobut-2-enoic acid?
(E)-3-(fluoromethyl)-4-phosphonobut-2-enoic acid has a molecular weight of 198.09 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(fluoromethyl)-4-phosphonobut-2-enoic acid is sourced from PubChem (CID 152766754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).