(trioctadecyl-λ4-sulfanyl)phosphonic acid

C54H113O3PS — CID 57215565

IUPAC(trioctadecyl-λ4-sulfanyl)phosphonic acid
SMILESCCCCCCCCCCCCCCCCCCS(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)P(=O)(O)O
InChIInChI=1S/C54H113O3PS/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59(58(55,56)57,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3,(H2,55,56,57)
InChIKeyZCNYAMWPAJSVEH-UHFFFAOYSA-N
MW873.54 g/mol
LogP20.67
Rot. Bonds52

About (trioctadecyl-λ4-sulfanyl)phosphonic acid

(trioctadecyl-λ4-sulfanyl)phosphonic acid (PubChem CID 57215565) has the molecular formula C54H113O3PS and a molecular weight of 873.54 g/mol. Its IUPAC name is (trioctadecyl-λ4-sulfanyl)phosphonic acid.

Molecular Properties

Compound Name(trioctadecyl-λ4-sulfanyl)phosphonic acid
PubChem CID57215565
Molecular FormulaC54H113O3PS
Molecular Weight873.54 g/mol
Exact Mass872.81
IUPAC Name(trioctadecyl-λ4-sulfanyl)phosphonic acid
SMILESCCCCCCCCCCCCCCCCCCS(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)P(=O)(O)O
InChIInChI=1S/C54H113O3PS/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59(58(55,56)57,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3,(H2,55,56,57)
InChIKeyZCNYAMWPAJSVEH-UHFFFAOYSA-N
XLogP20.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds52
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.54
LogP ≤ 520.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (trioctadecyl-λ4-sulfanyl)phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecane;phosphoric acid
CID 88801558
sodium;dodecane-1-sulfonate;phosphoric acid
CID 172782146
methane;pentadecane;phosphoric acid;hydrate
CID 173085689
ethane;henicosane;phosphoric acid;hydrate
CID 173085892
docosane;ethane;henicosane;methane;phosphoric acid;dihydrate
CID 173171736
cyclohexane;phosphoric acid;bis(tetradecane)
CID 175142531
potassium;sodium;dihydrogen phosphate;heptane-1-sulfonate
CID 141142414
[hexyl(diphenyl)-λ4-sulfanyl]phosphonic acid
CID 91536348
hexylphosphonic acid;octylphosphonic acid
CID 155346901
decane;phosphono dihydrogen phosphate
CID 157375636
disodium;dodecane;hydrogen phosphate;hydrate
CID 172768251
decane-1-sulfonic acid
CID 157391186

Frequently Asked Questions

What is the IUPAC name of (trioctadecyl-λ4-sulfanyl)phosphonic acid?
The IUPAC name of (trioctadecyl-λ4-sulfanyl)phosphonic acid (CID 57215565) is (trioctadecyl-λ4-sulfanyl)phosphonic acid.
What is the SMILES notation for (trioctadecyl-λ4-sulfanyl)phosphonic acid?
The canonical SMILES for (trioctadecyl-λ4-sulfanyl)phosphonic acid is CCCCCCCCCCCCCCCCCCS(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)P(=O)(O)O.
What is the InChIKey of (trioctadecyl-λ4-sulfanyl)phosphonic acid?
The InChIKey is ZCNYAMWPAJSVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H113O3PS/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59(58(55,56)57,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3,(H2,55,56,57).
What are the key properties of (trioctadecyl-λ4-sulfanyl)phosphonic acid?
(trioctadecyl-λ4-sulfanyl)phosphonic acid has a molecular weight of 873.54 g/mol, XLogP of 20.67, 52 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (trioctadecyl-λ4-sulfanyl)phosphonic acid is sourced from PubChem (CID 57215565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).