henicosyl 12-fluorododecane-1-sulfonate

C33H67FO3S — CID 175160167

IUPAChenicosyl 12-fluorododecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCF
InChIInChI=1S/C33H67FO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29-32-37-38(35,36)33-30-27-24-21-18-16-19-22-25-28-31-34/h2-33H2,1H3
InChIKeyCPTYCTRVCUTJPY-UHFFFAOYSA-N
MW562.96 g/mol
LogP11.64
Rot. Bonds33

About henicosyl 12-fluorododecane-1-sulfonate

henicosyl 12-fluorododecane-1-sulfonate (PubChem CID 175160167) has the molecular formula C33H67FO3S and a molecular weight of 562.96 g/mol. Its IUPAC name is henicosyl 12-fluorododecane-1-sulfonate.

Molecular Properties

Compound Namehenicosyl 12-fluorododecane-1-sulfonate
PubChem CID175160167
Molecular FormulaC33H67FO3S
Molecular Weight562.96 g/mol
Exact Mass562.48
IUPAC Namehenicosyl 12-fluorododecane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCF
InChIInChI=1S/C33H67FO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29-32-37-38(35,36)33-30-27-24-21-18-16-19-22-25-28-31-34/h2-33H2,1H3
InChIKeyCPTYCTRVCUTJPY-UHFFFAOYSA-N
XLogP11.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.96
LogP ≤ 511.64
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

tridecyl 12-fluorododecane-1-sulfonate
CID 175157147
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
azane;henicosyl 10-fluorodecane-1-sulfonate
CID 175528920
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
tetradecyl 9-fluorononane-1-sulfonate;tetraethylazanium
CID 175529252
tridecyl tridecane-1-sulfonate
CID 123645713

Frequently Asked Questions

What is the IUPAC name of henicosyl 12-fluorododecane-1-sulfonate?
The IUPAC name of henicosyl 12-fluorododecane-1-sulfonate (CID 175160167) is henicosyl 12-fluorododecane-1-sulfonate.
What is the SMILES notation for henicosyl 12-fluorododecane-1-sulfonate?
The canonical SMILES for henicosyl 12-fluorododecane-1-sulfonate is CCCCCCCCCCCCCCCCCCCCCOS(=O)(=O)CCCCCCCCCCCCF.
What is the InChIKey of henicosyl 12-fluorododecane-1-sulfonate?
The InChIKey is CPTYCTRVCUTJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67FO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29-32-37-38(35,36)33-30-27-24-21-18-16-19-22-25-28-31-34/h2-33H2,1H3.
What are the key properties of henicosyl 12-fluorododecane-1-sulfonate?
henicosyl 12-fluorododecane-1-sulfonate has a molecular weight of 562.96 g/mol, XLogP of 11.64, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for henicosyl 12-fluorododecane-1-sulfonate is sourced from PubChem (CID 175160167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).