bis(3-chloropropyl) hydrogen phosphate

C6H13Cl2O4P — CID 21419783

IUPACbis(3-chloropropyl) hydrogen phosphate
SMILESO=P(O)(OCCCCl)OCCCCl
InChIInChI=1S/C6H13Cl2O4P/c7-3-1-5-11-13(9,10)12-6-2-4-8/h1-6H2,(H,9,10)
InChIKeyYVIREDXEFYERAF-UHFFFAOYSA-N
MW251.05 g/mol
LogP2.38
Rot. Bonds8

About bis(3-chloropropyl) hydrogen phosphate

bis(3-chloropropyl) hydrogen phosphate (PubChem CID 21419783) has the molecular formula C6H13Cl2O4P and a molecular weight of 251.05 g/mol. Its IUPAC name is bis(3-chloropropyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(3-chloropropyl) hydrogen phosphate
PubChem CID21419783
Molecular FormulaC6H13Cl2O4P
Molecular Weight251.05 g/mol
Exact Mass249.99
IUPAC Namebis(3-chloropropyl) hydrogen phosphate
SMILESO=P(O)(OCCCCl)OCCCCl
InChIInChI=1S/C6H13Cl2O4P/c7-3-1-5-11-13(9,10)12-6-2-4-8/h1-6H2,(H,9,10)
InChIKeyYVIREDXEFYERAF-UHFFFAOYSA-N
XLogP2.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.05
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tris(2-chloroethyl) phosphate
CID 8295
Bis(1,3-dichloro-2-propyl) phosphate
CID 188119
1-Propanol, 3-chloro-, phosphate (3:1)
CID 14034
Bis(2-chloroethyl) phosphate
CID 76438
Bis(2-chloro-1-methylethyl) hydrogen phosphate
CID 101640759
Phosphoric acid hydrogen bis(2-chloropropyl) ester
CID 87987101
Tris(1,3-dichloropropyl)phosphate
CID 38388
Phosphoric acid hydrogen bis(2,3-dichloropropyl) ester
CID 19829553
Phosphoric acid hydrogen bis(1,3-dichloropropyl) ester
CID 20267719
Tris(1-chloroethyl) phosphate
CID 3015482
1,2-Dichloropropyl (3,3-dichloropropyl) hydrogen phosphate
CID 175685352
2,3-Dichloropropyl (3,3-dichloropropyl) hydrogen phosphate
CID 175685877

Frequently Asked Questions

What is the IUPAC name of bis(3-chloropropyl) hydrogen phosphate?
The IUPAC name of bis(3-chloropropyl) hydrogen phosphate (CID 21419783) is bis(3-chloropropyl) hydrogen phosphate.
What is the SMILES notation for bis(3-chloropropyl) hydrogen phosphate?
The canonical SMILES for bis(3-chloropropyl) hydrogen phosphate is O=P(O)(OCCCCl)OCCCCl.
What is the InChIKey of bis(3-chloropropyl) hydrogen phosphate?
The InChIKey is YVIREDXEFYERAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Cl2O4P/c7-3-1-5-11-13(9,10)12-6-2-4-8/h1-6H2,(H,9,10).
What are the key properties of bis(3-chloropropyl) hydrogen phosphate?
bis(3-chloropropyl) hydrogen phosphate has a molecular weight of 251.05 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chloropropyl) hydrogen phosphate is sourced from PubChem (CID 21419783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).