3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate

C5H11FO7P2 — CID 3035525

IUPAC3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate
SMILESC=C(CF)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H11FO7P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h1-4H2,(H,10,11)(H2,7,8,9)
InChIKeyRHZKOFJYQGKKAO-UHFFFAOYSA-N
MW264.08 g/mol
LogP1.13
Rot. Bonds7

About 3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate

3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate (PubChem CID 3035525) has the molecular formula C5H11FO7P2 and a molecular weight of 264.08 g/mol. Its IUPAC name is 3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate
PubChem CID3035525
Molecular FormulaC5H11FO7P2
Molecular Weight264.08 g/mol
Exact Mass264.00
IUPAC Name3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate
SMILESC=C(CF)CCOP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H11FO7P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h1-4H2,(H,10,11)(H2,7,8,9)
InChIKeyRHZKOFJYQGKKAO-UHFFFAOYSA-N
XLogP1.13
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.08
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(oxiran-2-yl)but-3-enyl phosphono hydrogen phosphate
CID 24775780
2-chloroethyl phosphono hydrogen phosphate;phosphono dihydrogen phosphate
CID 118451812
butyl phosphono hydrogen phosphate
CID 22278195
[hydroxy(2-methoxyethoxy)phosphoryl] phosphono hydrogen phosphate
CID 151699028
but-3-ynyl phosphono hydrogen phosphate
CID 46236598
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
[(Z)-3-methylhept-3-enyl] phosphono hydrogen phosphate
CID 102509629
phosphono [4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentyl] hydrogen phosphate
CID 87650320
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
3-methylpent-4-enyl phosphono hydrogen phosphate
CID 101387104
(3-hydroxy-3-methylbutyl) phosphono hydrogen phosphate;hydrobromide
CID 5289334
3-bromobut-3-enyl dihydrogen phosphate
CID 154998309

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate?
The IUPAC name of 3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate (CID 3035525) is 3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate.
What is the SMILES notation for 3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate?
The canonical SMILES for 3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate is C=C(CF)CCOP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate?
The InChIKey is RHZKOFJYQGKKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11FO7P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h1-4H2,(H,10,11)(H2,7,8,9).
What are the key properties of 3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate?
3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate has a molecular weight of 264.08 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)but-3-enyl phosphono hydrogen phosphate is sourced from PubChem (CID 3035525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).