7-chloroheptyl dihydrogen phosphate

C7H16ClO4P — CID 87686784

IUPAC7-chloroheptyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCCCCl
InChIInChI=1S/C7H16ClO4P/c8-6-4-2-1-3-5-7-12-13(9,10)11/h1-7H2,(H2,9,10,11)
InChIKeyHEDYDUVMEBWOEF-UHFFFAOYSA-N
MW230.63 g/mol
LogP2.29
Rot. Bonds8

About 7-chloroheptyl dihydrogen phosphate

7-chloroheptyl dihydrogen phosphate (PubChem CID 87686784) has the molecular formula C7H16ClO4P and a molecular weight of 230.63 g/mol. Its IUPAC name is 7-chloroheptyl dihydrogen phosphate.

Molecular Properties

Compound Name7-chloroheptyl dihydrogen phosphate
PubChem CID87686784
Molecular FormulaC7H16ClO4P
Molecular Weight230.63 g/mol
Exact Mass230.05
IUPAC Name7-chloroheptyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCCCCl
InChIInChI=1S/C7H16ClO4P/c8-6-4-2-1-3-5-7-12-13(9,10)11/h1-7H2,(H2,9,10,11)
InChIKeyHEDYDUVMEBWOEF-UHFFFAOYSA-N
XLogP2.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.63
LogP ≤ 52.29
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 7-chloroheptyl dihydrogen phosphate?
The IUPAC name of 7-chloroheptyl dihydrogen phosphate (CID 87686784) is 7-chloroheptyl dihydrogen phosphate.
What is the SMILES notation for 7-chloroheptyl dihydrogen phosphate?
The canonical SMILES for 7-chloroheptyl dihydrogen phosphate is O=P(O)(O)OCCCCCCCCl.
What is the InChIKey of 7-chloroheptyl dihydrogen phosphate?
The InChIKey is HEDYDUVMEBWOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClO4P/c8-6-4-2-1-3-5-7-12-13(9,10)11/h1-7H2,(H2,9,10,11).
What are the key properties of 7-chloroheptyl dihydrogen phosphate?
7-chloroheptyl dihydrogen phosphate has a molecular weight of 230.63 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloroheptyl dihydrogen phosphate is sourced from PubChem (CID 87686784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).