octadecyl 1-fluoroundecane-1-sulfonate

C29H59FO3S — CID 175528772

IUPACoctadecyl 1-fluoroundecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)CCCCCCCCCC
InChIInChI=1S/C29H59FO3S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-33-34(31,32)29(30)27-25-23-21-12-10-8-6-4-2/h29H,3-28H2,1-2H3
InChIKeyGFXASYQJALOEFE-UHFFFAOYSA-N
MW506.85 g/mol
LogP10.42
Rot. Bonds28

About octadecyl 1-fluoroundecane-1-sulfonate

octadecyl 1-fluoroundecane-1-sulfonate (PubChem CID 175528772) has the molecular formula C29H59FO3S and a molecular weight of 506.85 g/mol. Its IUPAC name is octadecyl 1-fluoroundecane-1-sulfonate.

Molecular Properties

Compound Nameoctadecyl 1-fluoroundecane-1-sulfonate
PubChem CID175528772
Molecular FormulaC29H59FO3S
Molecular Weight506.85 g/mol
Exact Mass506.42
IUPAC Nameoctadecyl 1-fluoroundecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)CCCCCCCCCC
InChIInChI=1S/C29H59FO3S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-33-34(31,32)29(30)27-25-23-21-12-10-8-6-4-2/h29H,3-28H2,1-2H3
InChIKeyGFXASYQJALOEFE-UHFFFAOYSA-N
XLogP10.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.85
LogP ≤ 510.42
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'}

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Related Compounds

pentadecyl 1-fluorodecane-1-sulfonate
CID 175165524
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 octadecyl 1-fluoroundecane-1-sulfonate?
The IUPAC name of octadecyl 1-fluoroundecane-1-sulfonate (CID 175528772) is octadecyl 1-fluoroundecane-1-sulfonate.
What is the SMILES notation for octadecyl 1-fluoroundecane-1-sulfonate?
The canonical SMILES for octadecyl 1-fluoroundecane-1-sulfonate is CCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)CCCCCCCCCC.
What is the InChIKey of octadecyl 1-fluoroundecane-1-sulfonate?
The InChIKey is GFXASYQJALOEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59FO3S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-33-34(31,32)29(30)27-25-23-21-12-10-8-6-4-2/h29H,3-28H2,1-2H3.
What are the key properties of octadecyl 1-fluoroundecane-1-sulfonate?
octadecyl 1-fluoroundecane-1-sulfonate has a molecular weight of 506.85 g/mol, XLogP of 10.42, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 1-fluoroundecane-1-sulfonate is sourced from PubChem (CID 175528772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).