2-chlorohexyl dihydrogen phosphate

C6H14ClO4P — CID 151867804

IUPAC2-chlorohexyl dihydrogen phosphate
SMILESCCCCC(Cl)COP(=O)(O)O
InChIInChI=1S/C6H14ClO4P/c1-2-3-4-6(7)5-11-12(8,9)10/h6H,2-5H2,1H3,(H2,8,9,10)
InChIKeySMAWDTPDGUZKNF-UHFFFAOYSA-N
MW216.60 g/mol
LogP1.89
Rot. Bonds6

About 2-chlorohexyl dihydrogen phosphate

2-chlorohexyl dihydrogen phosphate (PubChem CID 151867804) has the molecular formula C6H14ClO4P and a molecular weight of 216.60 g/mol. Its IUPAC name is 2-chlorohexyl dihydrogen phosphate.

Molecular Properties

Compound Name2-chlorohexyl dihydrogen phosphate
PubChem CID151867804
Molecular FormulaC6H14ClO4P
Molecular Weight216.60 g/mol
Exact Mass216.03
IUPAC Name2-chlorohexyl dihydrogen phosphate
SMILESCCCCC(Cl)COP(=O)(O)O
InChIInChI=1S/C6H14ClO4P/c1-2-3-4-6(7)5-11-12(8,9)10/h6H,2-5H2,1H3,(H2,8,9,10)
InChIKeySMAWDTPDGUZKNF-UHFFFAOYSA-N
XLogP1.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chlorohexyl dihydrogen phosphate?
The IUPAC name of 2-chlorohexyl dihydrogen phosphate (CID 151867804) is 2-chlorohexyl dihydrogen phosphate.
What is the SMILES notation for 2-chlorohexyl dihydrogen phosphate?
The canonical SMILES for 2-chlorohexyl dihydrogen phosphate is CCCCC(Cl)COP(=O)(O)O.
What is the InChIKey of 2-chlorohexyl dihydrogen phosphate?
The InChIKey is SMAWDTPDGUZKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClO4P/c1-2-3-4-6(7)5-11-12(8,9)10/h6H,2-5H2,1H3,(H2,8,9,10).
What are the key properties of 2-chlorohexyl dihydrogen phosphate?
2-chlorohexyl dihydrogen phosphate has a molecular weight of 216.60 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorohexyl dihydrogen phosphate is sourced from PubChem (CID 151867804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).