bis(2-chloropentyl) hydrogen phosphate

C10H21Cl2O4P — CID 87901286

IUPACbis(2-chloropentyl) hydrogen phosphate
SMILESCCCC(Cl)COP(=O)(O)OCC(Cl)CCC
InChIInChI=1S/C10H21Cl2O4P/c1-3-5-9(11)7-15-17(13,14)16-8-10(12)6-4-2/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyUZFHQOAXJYGYPN-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.93
Rot. Bonds10

About bis(2-chloropentyl) hydrogen phosphate

bis(2-chloropentyl) hydrogen phosphate (PubChem CID 87901286) has the molecular formula C10H21Cl2O4P and a molecular weight of 307.15 g/mol. Its IUPAC name is bis(2-chloropentyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(2-chloropentyl) hydrogen phosphate
PubChem CID87901286
Molecular FormulaC10H21Cl2O4P
Molecular Weight307.15 g/mol
Exact Mass306.06
IUPAC Namebis(2-chloropentyl) hydrogen phosphate
SMILESCCCC(Cl)COP(=O)(O)OCC(Cl)CCC
InChIInChI=1S/C10H21Cl2O4P/c1-3-5-9(11)7-15-17(13,14)16-8-10(12)6-4-2/h9-10H,3-8H2,1-2H3,(H,13,14)
InChIKeyUZFHQOAXJYGYPN-UHFFFAOYSA-N
XLogP3.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 bis(2-chloropentyl) hydrogen phosphate?
The IUPAC name of bis(2-chloropentyl) hydrogen phosphate (CID 87901286) is bis(2-chloropentyl) hydrogen phosphate.
What is the SMILES notation for bis(2-chloropentyl) hydrogen phosphate?
The canonical SMILES for bis(2-chloropentyl) hydrogen phosphate is CCCC(Cl)COP(=O)(O)OCC(Cl)CCC.
What is the InChIKey of bis(2-chloropentyl) hydrogen phosphate?
The InChIKey is UZFHQOAXJYGYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21Cl2O4P/c1-3-5-9(11)7-15-17(13,14)16-8-10(12)6-4-2/h9-10H,3-8H2,1-2H3,(H,13,14).
What are the key properties of bis(2-chloropentyl) hydrogen phosphate?
bis(2-chloropentyl) hydrogen phosphate has a molecular weight of 307.15 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloropentyl) hydrogen phosphate is sourced from PubChem (CID 87901286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).