hexan-2-yl 2,2,2-trifluoroethanesulfonate

C8H15F3O3S — CID 58654750

IUPAChexan-2-yl 2,2,2-trifluoroethanesulfonate
SMILESCCCCC(C)OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C8H15F3O3S/c1-3-4-5-7(2)14-15(12,13)6-8(9,10)11/h7H,3-6H2,1-2H3
InChIKeyOSGFWOHRJXLPSK-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.47
Rot. Bonds6

About hexan-2-yl 2,2,2-trifluoroethanesulfonate

hexan-2-yl 2,2,2-trifluoroethanesulfonate (PubChem CID 58654750) has the molecular formula C8H15F3O3S and a molecular weight of 248.27 g/mol. Its IUPAC name is hexan-2-yl 2,2,2-trifluoroethanesulfonate.

Molecular Properties

Compound Namehexan-2-yl 2,2,2-trifluoroethanesulfonate
PubChem CID58654750
Molecular FormulaC8H15F3O3S
Molecular Weight248.27 g/mol
Exact Mass248.07
IUPAC Namehexan-2-yl 2,2,2-trifluoroethanesulfonate
SMILESCCCCC(C)OS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C8H15F3O3S/c1-3-4-5-7(2)14-15(12,13)6-8(9,10)11/h7H,3-6H2,1-2H3
InChIKeyOSGFWOHRJXLPSK-UHFFFAOYSA-N
XLogP2.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexan-2-yl 2,2,2-trifluoroethanesulfonate?
The IUPAC name of hexan-2-yl 2,2,2-trifluoroethanesulfonate (CID 58654750) is hexan-2-yl 2,2,2-trifluoroethanesulfonate.
What is the SMILES notation for hexan-2-yl 2,2,2-trifluoroethanesulfonate?
The canonical SMILES for hexan-2-yl 2,2,2-trifluoroethanesulfonate is CCCCC(C)OS(=O)(=O)CC(F)(F)F.
What is the InChIKey of hexan-2-yl 2,2,2-trifluoroethanesulfonate?
The InChIKey is OSGFWOHRJXLPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O3S/c1-3-4-5-7(2)14-15(12,13)6-8(9,10)11/h7H,3-6H2,1-2H3.
What are the key properties of hexan-2-yl 2,2,2-trifluoroethanesulfonate?
hexan-2-yl 2,2,2-trifluoroethanesulfonate has a molecular weight of 248.27 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl 2,2,2-trifluoroethanesulfonate is sourced from PubChem (CID 58654750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).