hexadecyl trifluoromethanesulfonate

C17H33F3O3S — CID 11014229

IUPAChexadecyl trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H33F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-24(21,22)17(18,19)20/h2-16H2,1H3
InChIKeyZDEMAZQQUOEQAA-UHFFFAOYSA-N
MW374.51 g/mol
LogP6.33
Rot. Bonds16

About hexadecyl trifluoromethanesulfonate

hexadecyl trifluoromethanesulfonate (PubChem CID 11014229) has the molecular formula C17H33F3O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is hexadecyl trifluoromethanesulfonate.

Molecular Properties

Compound Namehexadecyl trifluoromethanesulfonate
PubChem CID11014229
Molecular FormulaC17H33F3O3S
Molecular Weight374.51 g/mol
Exact Mass374.21
IUPAC Namehexadecyl trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H33F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-24(21,22)17(18,19)20/h2-16H2,1H3
InChIKeyZDEMAZQQUOEQAA-UHFFFAOYSA-N
XLogP6.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 56.33
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexadecyl trifluoromethanesulfonate?
The IUPAC name of hexadecyl trifluoromethanesulfonate (CID 11014229) is hexadecyl trifluoromethanesulfonate.
What is the SMILES notation for hexadecyl trifluoromethanesulfonate?
The canonical SMILES for hexadecyl trifluoromethanesulfonate is CCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of hexadecyl trifluoromethanesulfonate?
The InChIKey is ZDEMAZQQUOEQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-24(21,22)17(18,19)20/h2-16H2,1H3.
What are the key properties of hexadecyl trifluoromethanesulfonate?
hexadecyl trifluoromethanesulfonate has a molecular weight of 374.51 g/mol, XLogP of 6.33, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl trifluoromethanesulfonate is sourced from PubChem (CID 11014229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).