[4-chloro-2-(2-chloroethyl)but-1-enyl] dihydrogen phosphate

C6H11Cl2O4P — CID 87408703

IUPAC[4-chloro-2-(2-chloroethyl)but-1-enyl] dihydrogen phosphate
SMILESO=P(O)(O)OC=C(CCCl)CCCl
InChIInChI=1S/C6H11Cl2O4P/c7-3-1-6(2-4-8)5-12-13(9,10)11/h5H,1-4H2,(H2,9,10,11)
InChIKeyMBGUNHKHVMEXIV-UHFFFAOYSA-N
MW249.03 g/mol
LogP2.24
Rot. Bonds6

About [4-chloro-2-(2-chloroethyl)but-1-enyl] dihydrogen phosphate

[4-chloro-2-(2-chloroethyl)but-1-enyl] dihydrogen phosphate (PubChem CID 87408703) has the molecular formula C6H11Cl2O4P and a molecular weight of 249.03 g/mol. Its IUPAC name is [4-chloro-2-(2-chloroethyl)but-1-enyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-chloro-2-(2-chloroethyl)but-1-enyl] dihydrogen phosphate
PubChem CID87408703
Molecular FormulaC6H11Cl2O4P
Molecular Weight249.03 g/mol
Exact Mass247.98
IUPAC Name[4-chloro-2-(2-chloroethyl)but-1-enyl] dihydrogen phosphate
SMILESO=P(O)(O)OC=C(CCCl)CCCl
InChIInChI=1S/C6H11Cl2O4P/c7-3-1-6(2-4-8)5-12-13(9,10)11/h5H,1-4H2,(H2,9,10,11)
InChIKeyMBGUNHKHVMEXIV-UHFFFAOYSA-N
XLogP2.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.03
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(2-chloroethyl)but-1-enyl] dihydrogen phosphate?
The IUPAC name of [4-chloro-2-(2-chloroethyl)but-1-enyl] dihydrogen phosphate (CID 87408703) is [4-chloro-2-(2-chloroethyl)but-1-enyl] dihydrogen phosphate.
What is the SMILES notation for [4-chloro-2-(2-chloroethyl)but-1-enyl] dihydrogen phosphate?
The canonical SMILES for [4-chloro-2-(2-chloroethyl)but-1-enyl] dihydrogen phosphate is O=P(O)(O)OC=C(CCCl)CCCl.
What is the InChIKey of [4-chloro-2-(2-chloroethyl)but-1-enyl] dihydrogen phosphate?
The InChIKey is MBGUNHKHVMEXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Cl2O4P/c7-3-1-6(2-4-8)5-12-13(9,10)11/h5H,1-4H2,(H2,9,10,11).
What are the key properties of [4-chloro-2-(2-chloroethyl)but-1-enyl] dihydrogen phosphate?
[4-chloro-2-(2-chloroethyl)but-1-enyl] dihydrogen phosphate has a molecular weight of 249.03 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(2-chloroethyl)but-1-enyl] dihydrogen phosphate is sourced from PubChem (CID 87408703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).