4-chlorooctylphosphonic acid

C8H18ClO3P — CID 87857502

IUPAC4-chlorooctylphosphonic acid
SMILESCCCCC(Cl)CCCP(=O)(O)O
InChIInChI=1S/C8H18ClO3P/c1-2-3-5-8(9)6-4-7-13(10,11)12/h8H,2-7H2,1H3,(H2,10,11,12)
InChIKeyNGSRWCQQRYYOBR-UHFFFAOYSA-N
MW228.66 g/mol
LogP2.74
Rot. Bonds7

About 4-chlorooctylphosphonic acid

4-chlorooctylphosphonic acid (PubChem CID 87857502) has the molecular formula C8H18ClO3P and a molecular weight of 228.66 g/mol. Its IUPAC name is 4-chlorooctylphosphonic acid.

Molecular Properties

Compound Name4-chlorooctylphosphonic acid
PubChem CID87857502
Molecular FormulaC8H18ClO3P
Molecular Weight228.66 g/mol
Exact Mass228.07
IUPAC Name4-chlorooctylphosphonic acid
SMILESCCCCC(Cl)CCCP(=O)(O)O
InChIInChI=1S/C8H18ClO3P/c1-2-3-5-8(9)6-4-7-13(10,11)12/h8H,2-7H2,1H3,(H2,10,11,12)
InChIKeyNGSRWCQQRYYOBR-UHFFFAOYSA-N
XLogP2.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.66
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-chlorononane;phosphoric acid
CID 88768187
2-chloroheptylphosphonic acid
CID 12601850
butylphosphonic acid;neodymium
CID 134499527
hexylphosphonic acid;octylphosphonic acid
CID 155346901
azane;pentylphosphonic acid
CID 173073704
potassium;butylphosphonic acid;hydride
CID 174388690
2-ethylhexylphosphonic acid;hexadecylphosphonic acid
CID 88748715
decylphosphonic acid;2-ethylhexylphosphonic acid
CID 175591377
octadecylphosphonic acid;zirconium
CID 87308115
dodecylphosphonic acid;phosphoric acid
CID 88779225
CID 86733794
CID 86733794
potassium;hexadecylphosphonic acid;hydride
CID 175356287

Frequently Asked Questions

What is the IUPAC name of 4-chlorooctylphosphonic acid?
The IUPAC name of 4-chlorooctylphosphonic acid (CID 87857502) is 4-chlorooctylphosphonic acid.
What is the SMILES notation for 4-chlorooctylphosphonic acid?
The canonical SMILES for 4-chlorooctylphosphonic acid is CCCCC(Cl)CCCP(=O)(O)O.
What is the InChIKey of 4-chlorooctylphosphonic acid?
The InChIKey is NGSRWCQQRYYOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClO3P/c1-2-3-5-8(9)6-4-7-13(10,11)12/h8H,2-7H2,1H3,(H2,10,11,12).
What are the key properties of 4-chlorooctylphosphonic acid?
4-chlorooctylphosphonic acid has a molecular weight of 228.66 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorooctylphosphonic acid is sourced from PubChem (CID 87857502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).