9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid

C26H54F3O3PS — CID 173110087

IUPAC9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid
SMILESCCCCCCCCC(P)(CCCCCCCC)CCCCCCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C25H53P.CHF3O3S/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;2-1(3,4)8(5,6)7/h4-24,26H2,1-3H3;(H,5,6,7)
InChIKeyJONSQTLQHBNLFL-UHFFFAOYSA-N
MW534.75 g/mol
LogP10.25
Rot. Bonds21

About 9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid

9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid (PubChem CID 173110087) has the molecular formula C26H54F3O3PS and a molecular weight of 534.75 g/mol. Its IUPAC name is 9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid
PubChem CID173110087
Molecular FormulaC26H54F3O3PS
Molecular Weight534.75 g/mol
Exact Mass534.35
IUPAC Name9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid
SMILESCCCCCCCCC(P)(CCCCCCCC)CCCCCCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C25H53P.CHF3O3S/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;2-1(3,4)8(5,6)7/h4-24,26H2,1-3H3;(H,5,6,7)
InChIKeyJONSQTLQHBNLFL-UHFFFAOYSA-N
XLogP10.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 510.25
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic 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

tricosane;trifluoromethanesulfonic acid
CID 161255361
12-undecyltricosan-12-ylphosphane
CID 21324491
7-butyltridecan-7-ylphosphane
CID 118892798
12-undecyltricosan-12-ylphosphane;hydrate
CID 173445625
13-dodecylpentacosan-13-ylphosphane;hydroiodide
CID 173401812
7-hexyltridecan-7-ylphosphane;hydrobromide
CID 173158553
azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid
CID 174876443
12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine
CID 175529094
8-fluorononadecane-8-sulfonic acid;N-methylmethanamine
CID 175161688
21-undecyltritetracontane-21-sulfonic acid
CID 175161908
1-iodopentane;trifluoromethanesulfonic acid
CID 174771311
platinum;bis(trifluoromethanesulfonic acid);bis(trioctylphosphanium)
CID 131739274

Frequently Asked Questions

What is the IUPAC name of 9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid?
The IUPAC name of 9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid (CID 173110087) is 9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid.
What is the SMILES notation for 9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid?
The canonical SMILES for 9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid is CCCCCCCCC(P)(CCCCCCCC)CCCCCCCC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid?
The InChIKey is JONSQTLQHBNLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53P.CHF3O3S/c1-4-7-10-13-16-19-22-25(26,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;2-1(3,4)8(5,6)7/h4-24,26H2,1-3H3;(H,5,6,7).
What are the key properties of 9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid?
9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid has a molecular weight of 534.75 g/mol, XLogP of 10.25, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid is sourced from PubChem (CID 173110087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).