8-chlorooctyl dihydrogen phosphate

C8H18ClO4P — CID 87680815

IUPAC8-chlorooctyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCCCCCl
InChIInChI=1S/C8H18ClO4P/c9-7-5-3-1-2-4-6-8-13-14(10,11)12/h1-8H2,(H2,10,11,12)
InChIKeyDWJPMGNNCXMTGF-UHFFFAOYSA-N
MW244.65 g/mol
LogP2.68
Rot. Bonds9

About 8-chlorooctyl dihydrogen phosphate

8-chlorooctyl dihydrogen phosphate (PubChem CID 87680815) has the molecular formula C8H18ClO4P and a molecular weight of 244.65 g/mol. Its IUPAC name is 8-chlorooctyl dihydrogen phosphate.

Molecular Properties

Compound Name8-chlorooctyl dihydrogen phosphate
PubChem CID87680815
Molecular FormulaC8H18ClO4P
Molecular Weight244.65 g/mol
Exact Mass244.06
IUPAC Name8-chlorooctyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCCCCCl
InChIInChI=1S/C8H18ClO4P/c9-7-5-3-1-2-4-6-8-13-14(10,11)12/h1-8H2,(H2,10,11,12)
InChIKeyDWJPMGNNCXMTGF-UHFFFAOYSA-N
XLogP2.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.65
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of 8-chlorooctyl dihydrogen phosphate?
The IUPAC name of 8-chlorooctyl dihydrogen phosphate (CID 87680815) is 8-chlorooctyl dihydrogen phosphate.
What is the SMILES notation for 8-chlorooctyl dihydrogen phosphate?
The canonical SMILES for 8-chlorooctyl dihydrogen phosphate is O=P(O)(O)OCCCCCCCCCl.
What is the InChIKey of 8-chlorooctyl dihydrogen phosphate?
The InChIKey is DWJPMGNNCXMTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClO4P/c9-7-5-3-1-2-4-6-8-13-14(10,11)12/h1-8H2,(H2,10,11,12).
What are the key properties of 8-chlorooctyl dihydrogen phosphate?
8-chlorooctyl dihydrogen phosphate has a molecular weight of 244.65 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chlorooctyl dihydrogen phosphate is sourced from PubChem (CID 87680815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).