3-fluorobut-3-enyl phosphono hydrogen phosphate

C4H9FO7P2 — CID 150736328

IUPAC3-fluorobut-3-enyl phosphono hydrogen phosphate
SMILESC=C(F)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H9FO7P2/c1-4(5)2-3-11-14(9,10)12-13(6,7)8/h1-3H2,(H,9,10)(H2,6,7,8)
InChIKeyJSXAMZHUVMCMKV-UHFFFAOYSA-N
MW250.05 g/mol
LogP1.09
Rot. Bonds6

About 3-fluorobut-3-enyl phosphono hydrogen phosphate

3-fluorobut-3-enyl phosphono hydrogen phosphate (PubChem CID 150736328) has the molecular formula C4H9FO7P2 and a molecular weight of 250.05 g/mol. Its IUPAC name is 3-fluorobut-3-enyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name3-fluorobut-3-enyl phosphono hydrogen phosphate
PubChem CID150736328
Molecular FormulaC4H9FO7P2
Molecular Weight250.05 g/mol
Exact Mass249.98
IUPAC Name3-fluorobut-3-enyl phosphono hydrogen phosphate
SMILESC=C(F)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H9FO7P2/c1-4(5)2-3-11-14(9,10)12-13(6,7)8/h1-3H2,(H,9,10)(H2,6,7,8)
InChIKeyJSXAMZHUVMCMKV-UHFFFAOYSA-N
XLogP1.09
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.05
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluorobut-3-enyl phosphono hydrogen phosphate?
The IUPAC name of 3-fluorobut-3-enyl phosphono hydrogen phosphate (CID 150736328) is 3-fluorobut-3-enyl phosphono hydrogen phosphate.
What is the SMILES notation for 3-fluorobut-3-enyl phosphono hydrogen phosphate?
The canonical SMILES for 3-fluorobut-3-enyl phosphono hydrogen phosphate is C=C(F)CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 3-fluorobut-3-enyl phosphono hydrogen phosphate?
The InChIKey is JSXAMZHUVMCMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9FO7P2/c1-4(5)2-3-11-14(9,10)12-13(6,7)8/h1-3H2,(H,9,10)(H2,6,7,8).
What are the key properties of 3-fluorobut-3-enyl phosphono hydrogen phosphate?
3-fluorobut-3-enyl phosphono hydrogen phosphate has a molecular weight of 250.05 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluorobut-3-enyl phosphono hydrogen phosphate is sourced from PubChem (CID 150736328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).