pentadecyl 1-fluorodecane-1-sulfonate

C25H51FO3S — CID 175165524

IUPACpentadecyl 1-fluorodecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCOS(=O)(=O)C(F)CCCCCCCCC
InChIInChI=1S/C25H51FO3S/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29-30(27,28)25(26)23-21-19-17-10-8-6-4-2/h25H,3-24H2,1-2H3
InChIKeyLGMNADROBKAAGC-UHFFFAOYSA-N
MW450.75 g/mol
LogP8.86
Rot. Bonds24

About pentadecyl 1-fluorodecane-1-sulfonate

pentadecyl 1-fluorodecane-1-sulfonate (PubChem CID 175165524) has the molecular formula C25H51FO3S and a molecular weight of 450.75 g/mol. Its IUPAC name is pentadecyl 1-fluorodecane-1-sulfonate.

Molecular Properties

Compound Namepentadecyl 1-fluorodecane-1-sulfonate
PubChem CID175165524
Molecular FormulaC25H51FO3S
Molecular Weight450.75 g/mol
Exact Mass450.35
IUPAC Namepentadecyl 1-fluorodecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCOS(=O)(=O)C(F)CCCCCCCCC
InChIInChI=1S/C25H51FO3S/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29-30(27,28)25(26)23-21-19-17-10-8-6-4-2/h25H,3-24H2,1-2H3
InChIKeyLGMNADROBKAAGC-UHFFFAOYSA-N
XLogP8.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze pentadecyl 1-fluorodecane-1-sulfonate 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

octadecyl 1-fluoroundecane-1-sulfonate
CID 175528772
lithium;hydride;pentadecyl 1-fluorodecane-1-sulfonate
CID 175360656
tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium
CID 175529449
octadecyl 1-fluorodecane-1-sulfonate;tetraethylazanium
CID 175529132
pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine
CID 175166828
4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate
CID 98566307
diethyl 2-hexoxysulfonylbutanedioate
CID 91541773
dodecyl 1,2-dihydroxyethanesulfonate
CID 140844534
bis(7-methyldodecyl) sulfate
CID 140502369
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896

Frequently Asked Questions

What is the IUPAC name of pentadecyl 1-fluorodecane-1-sulfonate?
The IUPAC name of pentadecyl 1-fluorodecane-1-sulfonate (CID 175165524) is pentadecyl 1-fluorodecane-1-sulfonate.
What is the SMILES notation for pentadecyl 1-fluorodecane-1-sulfonate?
The canonical SMILES for pentadecyl 1-fluorodecane-1-sulfonate is CCCCCCCCCCCCCCCOS(=O)(=O)C(F)CCCCCCCCC.
What is the InChIKey of pentadecyl 1-fluorodecane-1-sulfonate?
The InChIKey is LGMNADROBKAAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51FO3S/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29-30(27,28)25(26)23-21-19-17-10-8-6-4-2/h25H,3-24H2,1-2H3.
What are the key properties of pentadecyl 1-fluorodecane-1-sulfonate?
pentadecyl 1-fluorodecane-1-sulfonate has a molecular weight of 450.75 g/mol, XLogP of 8.86, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 1-fluorodecane-1-sulfonate is sourced from PubChem (CID 175165524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).