di(pentacosan-4-yl)phosphane;sulfuric acid

C50H105O4PS — CID 129071958

IUPACdi(pentacosan-4-yl)phosphane;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(CCC)PC(CCC)CCCCCCCCCCCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C50H103P.H2O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47-49(45-7-3)51-50(46-8-4)48-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;1-5(2,3)4/h49-51H,5-48H2,1-4H3;(H2,1,2,3,4)
InChIKeyXVPFAMIKPXUBKN-UHFFFAOYSA-N
MW833.43 g/mol
LogP18.99
Rot. Bonds46

About di(pentacosan-4-yl)phosphane;sulfuric acid

di(pentacosan-4-yl)phosphane;sulfuric acid (PubChem CID 129071958) has the molecular formula C50H105O4PS and a molecular weight of 833.43 g/mol. Its IUPAC name is di(pentacosan-4-yl)phosphane;sulfuric acid.

Molecular Properties

Compound Namedi(pentacosan-4-yl)phosphane;sulfuric acid
PubChem CID129071958
Molecular FormulaC50H105O4PS
Molecular Weight833.43 g/mol
Exact Mass832.75
IUPAC Namedi(pentacosan-4-yl)phosphane;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(CCC)PC(CCC)CCCCCCCCCCCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C50H103P.H2O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47-49(45-7-3)51-50(46-8-4)48-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;1-5(2,3)4/h49-51H,5-48H2,1-4H3;(H2,1,2,3,4)
InChIKeyXVPFAMIKPXUBKN-UHFFFAOYSA-N
XLogP18.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.43
LogP ≤ 518.99
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze di(pentacosan-4-yl)phosphane;sulfuric 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

sulfuric acid;tridecane
CID 91872702
pentacosan-13-amine;sulfuric acid
CID 135341364
azane;4-methylhexadecane;sulfuric acid
CID 174730502
sodium;sulfuric acid;tetradecane
CID 170922474
sodium;9-methanidyloctadecane;sulfuric acid
CID 174994475
heptane;propan-2-ol;sulfuric acid
CID 87329461
sodium;hydride;sulfuric acid;undecane
CID 172996516
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777

Frequently Asked Questions

What is the IUPAC name of di(pentacosan-4-yl)phosphane;sulfuric acid?
The IUPAC name of di(pentacosan-4-yl)phosphane;sulfuric acid (CID 129071958) is di(pentacosan-4-yl)phosphane;sulfuric acid.
What is the SMILES notation for di(pentacosan-4-yl)phosphane;sulfuric acid?
The canonical SMILES for di(pentacosan-4-yl)phosphane;sulfuric acid is CCCCCCCCCCCCCCCCCCCCCC(CCC)PC(CCC)CCCCCCCCCCCCCCCCCCCCC.O=S(=O)(O)O.
What is the InChIKey of di(pentacosan-4-yl)phosphane;sulfuric acid?
The InChIKey is XVPFAMIKPXUBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H103P.H2O4S/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-47-49(45-7-3)51-50(46-8-4)48-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;1-5(2,3)4/h49-51H,5-48H2,1-4H3;(H2,1,2,3,4).
What are the key properties of di(pentacosan-4-yl)phosphane;sulfuric acid?
di(pentacosan-4-yl)phosphane;sulfuric acid has a molecular weight of 833.43 g/mol, XLogP of 18.99, 46 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for di(pentacosan-4-yl)phosphane;sulfuric acid is sourced from PubChem (CID 129071958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).