2-octadecylsulfanylethylphosphonic acid

C20H43O3PS — CID 71424321

IUPAC2-octadecylsulfanylethylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCCSCCP(=O)(O)O
InChIInChI=1S/C20H43O3PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-20-18-24(21,22)23/h2-20H2,1H3,(H2,21,22,23)
InChIKeyMZPNFKYBRYQCPI-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.16
Rot. Bonds20

About 2-octadecylsulfanylethylphosphonic acid

2-octadecylsulfanylethylphosphonic acid (PubChem CID 71424321) has the molecular formula C20H43O3PS and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-octadecylsulfanylethylphosphonic acid.

Molecular Properties

Compound Name2-octadecylsulfanylethylphosphonic acid
PubChem CID71424321
Molecular FormulaC20H43O3PS
Molecular Weight394.60 g/mol
Exact Mass394.27
IUPAC Name2-octadecylsulfanylethylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCCSCCP(=O)(O)O
InChIInChI=1S/C20H43O3PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-20-18-24(21,22)23/h2-20H2,1H3,(H2,21,22,23)
InChIKeyMZPNFKYBRYQCPI-UHFFFAOYSA-N
XLogP7.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(1-ethylsulfanyloctane);phosphoric acid
CID 87835003
bis(1-ethylsulfanylhexadecane);phosphoric acid
CID 87835092
hexylphosphonic acid;octylphosphonic acid
CID 155346901
1-hexylsulfanyloctane
CID 15742910
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanyloctadecane
CID 21424485
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyltetradecane
CID 87077491

Frequently Asked Questions

What is the IUPAC name of 2-octadecylsulfanylethylphosphonic acid?
The IUPAC name of 2-octadecylsulfanylethylphosphonic acid (CID 71424321) is 2-octadecylsulfanylethylphosphonic acid.
What is the SMILES notation for 2-octadecylsulfanylethylphosphonic acid?
The canonical SMILES for 2-octadecylsulfanylethylphosphonic acid is CCCCCCCCCCCCCCCCCCSCCP(=O)(O)O.
What is the InChIKey of 2-octadecylsulfanylethylphosphonic acid?
The InChIKey is MZPNFKYBRYQCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43O3PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-25-20-18-24(21,22)23/h2-20H2,1H3,(H2,21,22,23).
What are the key properties of 2-octadecylsulfanylethylphosphonic acid?
2-octadecylsulfanylethylphosphonic acid has a molecular weight of 394.60 g/mol, XLogP of 7.16, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecylsulfanylethylphosphonic acid is sourced from PubChem (CID 71424321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).