bis(1-chloropropyl) hydrogen phosphate

C6H13Cl2O4P — CID 18915781

IUPACbis(1-chloropropyl) hydrogen phosphate
SMILESCCC(Cl)OP(=O)(O)OC(Cl)CC
InChIInChI=1S/C6H13Cl2O4P/c1-3-5(7)11-13(9,10)12-6(8)4-2/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyDPNKECNDIRUJNB-UHFFFAOYSA-N
MW251.05 g/mol
LogP3.07
Rot. Bonds6

About bis(1-chloropropyl) hydrogen phosphate

bis(1-chloropropyl) hydrogen phosphate (PubChem CID 18915781) has the molecular formula C6H13Cl2O4P and a molecular weight of 251.05 g/mol. Its IUPAC name is bis(1-chloropropyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(1-chloropropyl) hydrogen phosphate
PubChem CID18915781
Molecular FormulaC6H13Cl2O4P
Molecular Weight251.05 g/mol
Exact Mass249.99
IUPAC Namebis(1-chloropropyl) hydrogen phosphate
SMILESCCC(Cl)OP(=O)(O)OC(Cl)CC
InChIInChI=1S/C6H13Cl2O4P/c1-3-5(7)11-13(9,10)12-6(8)4-2/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKeyDPNKECNDIRUJNB-UHFFFAOYSA-N
XLogP3.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.05
LogP ≤ 53.07
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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Related Compounds

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
3-Chloropropyl 2,2-dichloroethenyl methyl phosphate
CID 218149
Tris(2-chlorobutyl) phosphate
CID 3057168
Phosphoric acid hydrogen bis(2,3-dichloropropyl) ester
CID 19829553
Phosphoric acid hydrogen bis(1,3-dichloropropyl) ester
CID 20267719
Phosphoric acid hydrogen bis(3-chloropropyl) ester
CID 21419783
Tris(1-chloroethyl) phosphate
CID 3015482

Frequently Asked Questions

What is the IUPAC name of bis(1-chloropropyl) hydrogen phosphate?
The IUPAC name of bis(1-chloropropyl) hydrogen phosphate (CID 18915781) is bis(1-chloropropyl) hydrogen phosphate.
What is the SMILES notation for bis(1-chloropropyl) hydrogen phosphate?
The canonical SMILES for bis(1-chloropropyl) hydrogen phosphate is CCC(Cl)OP(=O)(O)OC(Cl)CC.
What is the InChIKey of bis(1-chloropropyl) hydrogen phosphate?
The InChIKey is DPNKECNDIRUJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13Cl2O4P/c1-3-5(7)11-13(9,10)12-6(8)4-2/h5-6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of bis(1-chloropropyl) hydrogen phosphate?
bis(1-chloropropyl) hydrogen phosphate has a molecular weight of 251.05 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chloropropyl) hydrogen phosphate is sourced from PubChem (CID 18915781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).