hexyl trifluoromethanesulfonate

C7H13F3O3S — CID 10889835

IUPAChexyl trifluoromethanesulfonate
SMILESCCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-2-3-4-5-6-13-14(11,12)7(8,9)10/h2-6H2,1H3
InChIKeyTZHLRBCSJJHPSC-UHFFFAOYSA-N
MW234.24 g/mol
LogP2.43
Rot. Bonds6

About hexyl trifluoromethanesulfonate

hexyl trifluoromethanesulfonate (PubChem CID 10889835) has the molecular formula C7H13F3O3S and a molecular weight of 234.24 g/mol. Its IUPAC name is hexyl trifluoromethanesulfonate.

Molecular Properties

Compound Namehexyl trifluoromethanesulfonate
PubChem CID10889835
Molecular FormulaC7H13F3O3S
Molecular Weight234.24 g/mol
Exact Mass234.05
IUPAC Namehexyl trifluoromethanesulfonate
SMILESCCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-2-3-4-5-6-13-14(11,12)7(8,9)10/h2-6H2,1H3
InChIKeyTZHLRBCSJJHPSC-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 52.43
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'}

Analyze hexyl trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexyl trifluoromethanesulfonate?
The IUPAC name of hexyl trifluoromethanesulfonate (CID 10889835) is hexyl trifluoromethanesulfonate.
What is the SMILES notation for hexyl trifluoromethanesulfonate?
The canonical SMILES for hexyl trifluoromethanesulfonate is CCCCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of hexyl trifluoromethanesulfonate?
The InChIKey is TZHLRBCSJJHPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3S/c1-2-3-4-5-6-13-14(11,12)7(8,9)10/h2-6H2,1H3.
What are the key properties of hexyl trifluoromethanesulfonate?
hexyl trifluoromethanesulfonate has a molecular weight of 234.24 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl trifluoromethanesulfonate is sourced from PubChem (CID 10889835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).