2-chloroheptylphosphonic acid

C7H16ClO3P — CID 12601850

IUPAC2-chloroheptylphosphonic acid
SMILESCCCCCC(Cl)CP(=O)(O)O
InChIInChI=1S/C7H16ClO3P/c1-2-3-4-5-7(8)6-12(9,10)11/h7H,2-6H2,1H3,(H2,9,10,11)
InChIKeyYVXWOAGJSPRHJD-UHFFFAOYSA-N
MW214.63 g/mol
LogP2.35
Rot. Bonds6

About 2-chloroheptylphosphonic acid

2-chloroheptylphosphonic acid (PubChem CID 12601850) has the molecular formula C7H16ClO3P and a molecular weight of 214.63 g/mol. Its IUPAC name is 2-chloroheptylphosphonic acid.

Molecular Properties

Compound Name2-chloroheptylphosphonic acid
PubChem CID12601850
Molecular FormulaC7H16ClO3P
Molecular Weight214.63 g/mol
Exact Mass214.05
IUPAC Name2-chloroheptylphosphonic acid
SMILESCCCCCC(Cl)CP(=O)(O)O
InChIInChI=1S/C7H16ClO3P/c1-2-3-4-5-7(8)6-12(9,10)11/h7H,2-6H2,1H3,(H2,9,10,11)
InChIKeyYVXWOAGJSPRHJD-UHFFFAOYSA-N
XLogP2.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.63
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 2-chloroheptylphosphonic acid?
The IUPAC name of 2-chloroheptylphosphonic acid (CID 12601850) is 2-chloroheptylphosphonic acid.
What is the SMILES notation for 2-chloroheptylphosphonic acid?
The canonical SMILES for 2-chloroheptylphosphonic acid is CCCCCC(Cl)CP(=O)(O)O.
What is the InChIKey of 2-chloroheptylphosphonic acid?
The InChIKey is YVXWOAGJSPRHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClO3P/c1-2-3-4-5-7(8)6-12(9,10)11/h7H,2-6H2,1H3,(H2,9,10,11).
What are the key properties of 2-chloroheptylphosphonic acid?
2-chloroheptylphosphonic acid has a molecular weight of 214.63 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroheptylphosphonic acid is sourced from PubChem (CID 12601850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).