4,4,4-trichlorobutyl dihydrogen phosphate

C4H8Cl3O4P — CID 22364178

IUPAC4,4,4-trichlorobutyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCC(Cl)(Cl)Cl
InChIInChI=1S/C4H8Cl3O4P/c5-4(6,7)2-1-3-11-12(8,9)10/h1-3H2,(H2,8,9,10)
InChIKeySYDHMMCGNIUUQG-UHFFFAOYSA-N
MW257.44 g/mol
LogP2.25
Rot. Bonds4

About 4,4,4-trichlorobutyl dihydrogen phosphate

4,4,4-trichlorobutyl dihydrogen phosphate (PubChem CID 22364178) has the molecular formula C4H8Cl3O4P and a molecular weight of 257.44 g/mol. Its IUPAC name is 4,4,4-trichlorobutyl dihydrogen phosphate.

Molecular Properties

Compound Name4,4,4-trichlorobutyl dihydrogen phosphate
PubChem CID22364178
Molecular FormulaC4H8Cl3O4P
Molecular Weight257.44 g/mol
Exact Mass255.92
IUPAC Name4,4,4-trichlorobutyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCC(Cl)(Cl)Cl
InChIInChI=1S/C4H8Cl3O4P/c5-4(6,7)2-1-3-11-12(8,9)10/h1-3H2,(H2,8,9,10)
InChIKeySYDHMMCGNIUUQG-UHFFFAOYSA-N
XLogP2.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

Phosphoric acid, dimethyl 5,5,5-trichloropentyl ester
CID 214903
3,3,3-Trichloropropyl dihydrogen phosphate
CID 19024335
2,3,4-Trichlorobutyl dihydrogen phosphate
CID 19704570
(2,2-Dichlorocyclopropyl)methyl dihydrogen phosphate
CID 20565398
2,4-Dichlorobutyl dihydrogen phosphate
CID 21412978
6,6,6-Trichlorohexyl dihydrogen phosphate
CID 53721095
2,5,5-Trichloropentyl dihydrogen phosphate
CID 57022739
5,5,5-Trichloropentyl dihydrogen phosphate
CID 87345494
1,1,1-Trichloro-4-[chloro(4,4,4-trichlorobutoxy)phosphoryl]oxybutane
CID 87901609
Chloro bis(4,4,4-trichlorobutyl) phosphate
CID 87901610
Bis(4,4,4-trichlorobutyl) hydrogen phosphate
CID 88821763
Dimethyl 1,4,4,4-tetrachlorobutyl phosphate
CID 88821875

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichlorobutyl dihydrogen phosphate?
The IUPAC name of 4,4,4-trichlorobutyl dihydrogen phosphate (CID 22364178) is 4,4,4-trichlorobutyl dihydrogen phosphate.
What is the SMILES notation for 4,4,4-trichlorobutyl dihydrogen phosphate?
The canonical SMILES for 4,4,4-trichlorobutyl dihydrogen phosphate is O=P(O)(O)OCCCC(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichlorobutyl dihydrogen phosphate?
The InChIKey is SYDHMMCGNIUUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl3O4P/c5-4(6,7)2-1-3-11-12(8,9)10/h1-3H2,(H2,8,9,10).
What are the key properties of 4,4,4-trichlorobutyl dihydrogen phosphate?
4,4,4-trichlorobutyl dihydrogen phosphate has a molecular weight of 257.44 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichlorobutyl dihydrogen phosphate is sourced from PubChem (CID 22364178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).