2,4-dichlorobutyl dihydrogen phosphate

C4H9Cl2O4P — CID 21412978

IUPAC2,4-dichlorobutyl dihydrogen phosphate
SMILESO=P(O)(O)OCC(Cl)CCCl
InChIInChI=1S/C4H9Cl2O4P/c5-2-1-4(6)3-10-11(7,8)9/h4H,1-3H2,(H2,7,8,9)
InChIKeyQEBUOGZYVATTAY-UHFFFAOYSA-N
MW222.99 g/mol
LogP1.33
Rot. Bonds5

About 2,4-dichlorobutyl dihydrogen phosphate

2,4-dichlorobutyl dihydrogen phosphate (PubChem CID 21412978) has the molecular formula C4H9Cl2O4P and a molecular weight of 222.99 g/mol. Its IUPAC name is 2,4-dichlorobutyl dihydrogen phosphate.

Molecular Properties

Compound Name2,4-dichlorobutyl dihydrogen phosphate
PubChem CID21412978
Molecular FormulaC4H9Cl2O4P
Molecular Weight222.99 g/mol
Exact Mass221.96
IUPAC Name2,4-dichlorobutyl dihydrogen phosphate
SMILESO=P(O)(O)OCC(Cl)CCCl
InChIInChI=1S/C4H9Cl2O4P/c5-2-1-4(6)3-10-11(7,8)9/h4H,1-3H2,(H2,7,8,9)
InChIKeyQEBUOGZYVATTAY-UHFFFAOYSA-N
XLogP1.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.99
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,4-dichlorobutyl dihydrogen phosphate with MolForge

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

Launch Full Analysis

Related Compounds

Bis(1,3-dichloro-2-propyl) phosphate
CID 188119
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(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
2,3-Dichloropropyl (3,3-dichloropropyl) hydrogen phosphate
CID 175685877
3-Chloro-2-(chloromethyl)-2-methylpropyl (2-chloroethyl) hydrogen phosphate
CID 175686351
1,2-Dichloropropyl (2,3-dichloropropyl) hydrogen phosphate
CID 175686378
Bis(4-chlorobutoxy)-oxophosphanium
CID 87665419

Frequently Asked Questions

What is the IUPAC name of 2,4-dichlorobutyl dihydrogen phosphate?
The IUPAC name of 2,4-dichlorobutyl dihydrogen phosphate (CID 21412978) is 2,4-dichlorobutyl dihydrogen phosphate.
What is the SMILES notation for 2,4-dichlorobutyl dihydrogen phosphate?
The canonical SMILES for 2,4-dichlorobutyl dihydrogen phosphate is O=P(O)(O)OCC(Cl)CCCl.
What is the InChIKey of 2,4-dichlorobutyl dihydrogen phosphate?
The InChIKey is QEBUOGZYVATTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl2O4P/c5-2-1-4(6)3-10-11(7,8)9/h4H,1-3H2,(H2,7,8,9).
What are the key properties of 2,4-dichlorobutyl dihydrogen phosphate?
2,4-dichlorobutyl dihydrogen phosphate has a molecular weight of 222.99 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichlorobutyl dihydrogen phosphate is sourced from PubChem (CID 21412978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).