azane;henicosyl 10-fluorodecane-1-sulfonate

C31H66FNO3S — CID 175528920

IUPACazane;henicosyl 10-fluorodecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCF.N
InChIInChI=1S/C31H63FO3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-27-30-35-36(33,34)31-28-25-22-19-17-20-23-26-29-32;/h2-31H2,1H3;1H3
InChIKeyFNUJIZVAZJUPQH-UHFFFAOYSA-N
MW551.94 g/mol
LogP11.02
Rot. Bonds31

About azane;henicosyl 10-fluorodecane-1-sulfonate

azane;henicosyl 10-fluorodecane-1-sulfonate (PubChem CID 175528920) has the molecular formula C31H66FNO3S and a molecular weight of 551.94 g/mol. Its IUPAC name is azane;henicosyl 10-fluorodecane-1-sulfonate.

Molecular Properties

Compound Nameazane;henicosyl 10-fluorodecane-1-sulfonate
PubChem CID175528920
Molecular FormulaC31H66FNO3S
Molecular Weight551.94 g/mol
Exact Mass551.47
IUPAC Nameazane;henicosyl 10-fluorodecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCF.N
InChIInChI=1S/C31H63FO3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-27-30-35-36(33,34)31-28-25-22-19-17-20-23-26-29-32;/h2-31H2,1H3;1H3
InChIKeyFNUJIZVAZJUPQH-UHFFFAOYSA-N
XLogP11.02
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.94
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

azane;tetradecyl 9-fluorononane-1-sulfonate
CID 175528973
azane;undecyl 7-fluoroheptane-1-sulfonate
CID 175157459
azane;octadecyl 10-fluorodecane-1-sulfonate
CID 175159636
azane;undecyl 12-fluorododecane-1-sulfonate
CID 175529335
tridecyl 12-fluorododecane-1-sulfonate
CID 175157147
henicosyl 12-fluorododecane-1-sulfonate
CID 175160167
N-methylmethanamine;undecyl 8-fluorooctane-1-sulfonate
CID 175161687
N-methylmethanamine;nonadecyl 12-fluorododecane-1-sulfonate
CID 175528853
hexadecyl 12-fluorododecane-1-sulfonate;N-methylmethanamine
CID 175529357
N-methylmethanamine;tridecyl 9-fluorononane-1-sulfonate
CID 175528695
azane;henicosyl dodecane-1-sulfonate
CID 175159978
tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium
CID 175529252

Frequently Asked Questions

What is the IUPAC name of azane;henicosyl 10-fluorodecane-1-sulfonate?
The IUPAC name of azane;henicosyl 10-fluorodecane-1-sulfonate (CID 175528920) is azane;henicosyl 10-fluorodecane-1-sulfonate.
What is the SMILES notation for azane;henicosyl 10-fluorodecane-1-sulfonate?
The canonical SMILES for azane;henicosyl 10-fluorodecane-1-sulfonate is CCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCF.N.
What is the InChIKey of azane;henicosyl 10-fluorodecane-1-sulfonate?
The InChIKey is FNUJIZVAZJUPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63FO3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-27-30-35-36(33,34)31-28-25-22-19-17-20-23-26-29-32;/h2-31H2,1H3;1H3.
What are the key properties of azane;henicosyl 10-fluorodecane-1-sulfonate?
azane;henicosyl 10-fluorodecane-1-sulfonate has a molecular weight of 551.94 g/mol, XLogP of 11.02, 31 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;henicosyl 10-fluorodecane-1-sulfonate is sourced from PubChem (CID 175528920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).