octadecyl trifluoromethanesulfonate

C19H37F3O3S — CID 10916438

IUPACoctadecyl trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H37F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-26(23,24)19(20,21)22/h2-18H2,1H3
InChIKeyOGLOUCVTUZYEGZ-UHFFFAOYSA-N
MW402.56 g/mol
LogP7.11
Rot. Bonds18

About octadecyl trifluoromethanesulfonate

octadecyl trifluoromethanesulfonate (PubChem CID 10916438) has the molecular formula C19H37F3O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is octadecyl trifluoromethanesulfonate.

Molecular Properties

Compound Nameoctadecyl trifluoromethanesulfonate
PubChem CID10916438
Molecular FormulaC19H37F3O3S
Molecular Weight402.56 g/mol
Exact Mass402.24
IUPAC Nameoctadecyl trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H37F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-26(23,24)19(20,21)22/h2-18H2,1H3
InChIKeyOGLOUCVTUZYEGZ-UHFFFAOYSA-N
XLogP7.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 57.11
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 octadecyl trifluoromethanesulfonate?
The IUPAC name of octadecyl trifluoromethanesulfonate (CID 10916438) is octadecyl trifluoromethanesulfonate.
What is the SMILES notation for octadecyl trifluoromethanesulfonate?
The canonical SMILES for octadecyl trifluoromethanesulfonate is CCCCCCCCCCCCCCCCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of octadecyl trifluoromethanesulfonate?
The InChIKey is OGLOUCVTUZYEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37F3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-26(23,24)19(20,21)22/h2-18H2,1H3.
What are the key properties of octadecyl trifluoromethanesulfonate?
octadecyl trifluoromethanesulfonate has a molecular weight of 402.56 g/mol, XLogP of 7.11, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl trifluoromethanesulfonate is sourced from PubChem (CID 10916438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).