6-chlorohexyl dihydrogen phosphate

C6H14ClO4P — CID 87686963

IUPAC6-chlorohexyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCCCl
InChIInChI=1S/C6H14ClO4P/c7-5-3-1-2-4-6-11-12(8,9)10/h1-6H2,(H2,8,9,10)
InChIKeyOEAJAYGIQZYUGA-UHFFFAOYSA-N
MW216.60 g/mol
LogP1.89
Rot. Bonds7

About 6-chlorohexyl dihydrogen phosphate

6-chlorohexyl dihydrogen phosphate (PubChem CID 87686963) has the molecular formula C6H14ClO4P and a molecular weight of 216.60 g/mol. Its IUPAC name is 6-chlorohexyl dihydrogen phosphate.

Molecular Properties

Compound Name6-chlorohexyl dihydrogen phosphate
PubChem CID87686963
Molecular FormulaC6H14ClO4P
Molecular Weight216.60 g/mol
Exact Mass216.03
IUPAC Name6-chlorohexyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCCCl
InChIInChI=1S/C6H14ClO4P/c7-5-3-1-2-4-6-11-12(8,9)10/h1-6H2,(H2,8,9,10)
InChIKeyOEAJAYGIQZYUGA-UHFFFAOYSA-N
XLogP1.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.60
LogP ≤ 51.89
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

Calcium 6-chlorohexyl phosphate
CID 170848980
1-Chloropentyl dihydrogen phosphate
CID 18428990
2,3,6-Trichlorohexyl dihydrogen phosphate
CID 23369218
6,6,6-Trichlorohexyl dihydrogen phosphate
CID 53721095
4-(3-Chloropropyl)-2-hydroxy-1,3,2lambda5-dioxaphosphinane 2-oxide
CID 53991955
2,5,5-Trichloropentyl dihydrogen phosphate
CID 57022739
3,3,6,6-Tetrachlorohexyl dihydrogen phosphate
CID 57244218
1-Chlorobutyl dihydrogen phosphate
CID 57280949
2,3,5-Trichloropentyl dihydrogen phosphate
CID 87345498
8-Chlorooctyl dihydrogen phosphate
CID 87680815
12-Chlorododecyl dihydrogen phosphate
CID 87682023
11-Chloroundecyl dihydrogen phosphate
CID 87683965

Frequently Asked Questions

What is the IUPAC name of 6-chlorohexyl dihydrogen phosphate?
The IUPAC name of 6-chlorohexyl dihydrogen phosphate (CID 87686963) is 6-chlorohexyl dihydrogen phosphate.
What is the SMILES notation for 6-chlorohexyl dihydrogen phosphate?
The canonical SMILES for 6-chlorohexyl dihydrogen phosphate is O=P(O)(O)OCCCCCCCl.
What is the InChIKey of 6-chlorohexyl dihydrogen phosphate?
The InChIKey is OEAJAYGIQZYUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClO4P/c7-5-3-1-2-4-6-11-12(8,9)10/h1-6H2,(H2,8,9,10).
What are the key properties of 6-chlorohexyl dihydrogen phosphate?
6-chlorohexyl dihydrogen phosphate has a molecular weight of 216.60 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexyl dihydrogen phosphate is sourced from PubChem (CID 87686963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).