heptyl trifluoromethanesulfonate

C8H15F3O3S — CID 11299630

IUPACheptyl trifluoromethanesulfonate
SMILESCCCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15F3O3S/c1-2-3-4-5-6-7-14-15(12,13)8(9,10)11/h2-7H2,1H3
InChIKeySEOVUBQBDQZFQD-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.82
Rot. Bonds7

About heptyl trifluoromethanesulfonate

heptyl trifluoromethanesulfonate (PubChem CID 11299630) has the molecular formula C8H15F3O3S and a molecular weight of 248.27 g/mol. Its IUPAC name is heptyl trifluoromethanesulfonate.

Molecular Properties

Compound Nameheptyl trifluoromethanesulfonate
PubChem CID11299630
Molecular FormulaC8H15F3O3S
Molecular Weight248.27 g/mol
Exact Mass248.07
IUPAC Nameheptyl trifluoromethanesulfonate
SMILESCCCCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15F3O3S/c1-2-3-4-5-6-7-14-15(12,13)8(9,10)11/h2-7H2,1H3
InChIKeySEOVUBQBDQZFQD-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.82
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 heptyl trifluoromethanesulfonate?
The IUPAC name of heptyl trifluoromethanesulfonate (CID 11299630) is heptyl trifluoromethanesulfonate.
What is the SMILES notation for heptyl trifluoromethanesulfonate?
The canonical SMILES for heptyl trifluoromethanesulfonate is CCCCCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of heptyl trifluoromethanesulfonate?
The InChIKey is SEOVUBQBDQZFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O3S/c1-2-3-4-5-6-7-14-15(12,13)8(9,10)11/h2-7H2,1H3.
What are the key properties of heptyl trifluoromethanesulfonate?
heptyl trifluoromethanesulfonate has a molecular weight of 248.27 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl trifluoromethanesulfonate is sourced from PubChem (CID 11299630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).