tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium

C29H63FNO3S+ — CID 175529449

IUPACtetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium
SMILESCCCCCCCCCCCCCCOS(=O)(=O)C(F)CCCCCC.CC[N+](CC)(CC)CC
InChIInChI=1S/C21H43FO3S.C8H20N/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-25-26(23,24)21(22)19-17-8-6-4-2;1-5-9(6-2,7-3)8-4/h21H,3-20H2,1-2H3;5-8H2,1-4H3/q;+1
InChIKeyXLJIKNVWHWIDRH-UHFFFAOYSA-N
MW524.89 g/mol
LogP9.18
Rot. Bonds24

About tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium

tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium (PubChem CID 175529449) has the molecular formula C29H63FNO3S+ and a molecular weight of 524.89 g/mol. Its IUPAC name is tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Nametetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium
PubChem CID175529449
Molecular FormulaC29H63FNO3S+
Molecular Weight524.89 g/mol
Exact Mass524.45
IUPAC Nametetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium
SMILESCCCCCCCCCCCCCCOS(=O)(=O)C(F)CCCCCC.CC[N+](CC)(CC)CC
InChIInChI=1S/C21H43FO3S.C8H20N/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-25-26(23,24)21(22)19-17-8-6-4-2;1-5-9(6-2,7-3)8-4/h21H,3-20H2,1-2H3;5-8H2,1-4H3/q;+1
InChIKeyXLJIKNVWHWIDRH-UHFFFAOYSA-N
XLogP9.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.89
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

octadecyl 1-fluorodecane-1-sulfonate;tetraethylazanium
CID 175529132
pentadecyl 1-fluorodecane-1-sulfonate
CID 175165524
octadecyl 1-fluoroundecane-1-sulfonate
CID 175528772
lithium;hydride;pentadecyl 1-fluorodecane-1-sulfonate
CID 175360656
pentadecyl 1-fluorodecane-1-sulfonate;prop-2-en-1-amine
CID 175166828
1-fluorotridecane-1-sulfonate;tetraethylazanium
CID 175169850
4-[(2R)-octan-2-yl]sulfonyloxybutyl (2R)-octane-2-sulfonate
CID 98566307
6-methylheptyl nonane-1-sulfonate;tetraethylazanium
CID 175528813
diethyl 2-hexoxysulfonylbutanedioate
CID 91541773
tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium
CID 175529252
dodecyl 1,2-dihydroxyethanesulfonate
CID 140844534
bis(7-methyldodecyl) sulfate
CID 140502369

Frequently Asked Questions

What is the IUPAC name of tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium?
The IUPAC name of tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium (CID 175529449) is tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium?
The canonical SMILES for tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium is CCCCCCCCCCCCCCOS(=O)(=O)C(F)CCCCCC.CC[N+](CC)(CC)CC.
What is the InChIKey of tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium?
The InChIKey is XLJIKNVWHWIDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43FO3S.C8H20N/c1-3-5-7-9-10-11-12-13-14-15-16-18-20-25-26(23,24)21(22)19-17-8-6-4-2;1-5-9(6-2,7-3)8-4/h21H,3-20H2,1-2H3;5-8H2,1-4H3/q;+1.
What are the key properties of tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium?
tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium has a molecular weight of 524.89 g/mol, XLogP of 9.18, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 1-fluoroheptane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 175529449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).