[(Z)-3-chlorobut-2-enyl] phosphono hydrogen phosphate

C4H9ClO7P2 — CID 51354677

IUPAC[(Z)-3-chlorobut-2-enyl] phosphono hydrogen phosphate
SMILESC/C(Cl)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H9ClO7P2/c1-4(5)2-3-11-14(9,10)12-13(6,7)8/h2H,3H2,1H3,(H,9,10)(H2,6,7,8)/b4-2-
InChIKeyLSDXJQWOMXJURZ-RQOWECAXSA-N
MW266.51 g/mol
LogP1.36
Rot. Bonds5

About [(Z)-3-chlorobut-2-enyl] phosphono hydrogen phosphate

[(Z)-3-chlorobut-2-enyl] phosphono hydrogen phosphate (PubChem CID 51354677) has the molecular formula C4H9ClO7P2 and a molecular weight of 266.51 g/mol. Its IUPAC name is [(Z)-3-chlorobut-2-enyl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(Z)-3-chlorobut-2-enyl] phosphono hydrogen phosphate
PubChem CID51354677
Molecular FormulaC4H9ClO7P2
Molecular Weight266.51 g/mol
Exact Mass265.95
IUPAC Name[(Z)-3-chlorobut-2-enyl] phosphono hydrogen phosphate
SMILESC/C(Cl)=C/COP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H9ClO7P2/c1-4(5)2-3-11-14(9,10)12-13(6,7)8/h2H,3H2,1H3,(H,9,10)(H2,6,7,8)/b4-2-
InChIKeyLSDXJQWOMXJURZ-RQOWECAXSA-N
XLogP1.36
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.51
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(Z)-3-chlorobut-2-enyl] phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-chlorobut-2-enyl] phosphono hydrogen phosphate?
The IUPAC name of [(Z)-3-chlorobut-2-enyl] phosphono hydrogen phosphate (CID 51354677) is [(Z)-3-chlorobut-2-enyl] phosphono hydrogen phosphate.
What is the SMILES notation for [(Z)-3-chlorobut-2-enyl] phosphono hydrogen phosphate?
The canonical SMILES for [(Z)-3-chlorobut-2-enyl] phosphono hydrogen phosphate is C/C(Cl)=C/COP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [(Z)-3-chlorobut-2-enyl] phosphono hydrogen phosphate?
The InChIKey is LSDXJQWOMXJURZ-RQOWECAXSA-N. The full InChI is InChI=1S/C4H9ClO7P2/c1-4(5)2-3-11-14(9,10)12-13(6,7)8/h2H,3H2,1H3,(H,9,10)(H2,6,7,8)/b4-2-.
What are the key properties of [(Z)-3-chlorobut-2-enyl] phosphono hydrogen phosphate?
[(Z)-3-chlorobut-2-enyl] phosphono hydrogen phosphate has a molecular weight of 266.51 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-chlorobut-2-enyl] phosphono hydrogen phosphate is sourced from PubChem (CID 51354677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).