hexyl 2-(trifluoromethylsulfonyloxy)acetate

C9H15F3O5S — CID 131725253

IUPAChexyl 2-(trifluoromethylsulfonyloxy)acetate
SMILESCCCCCCOC(=O)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O5S/c1-2-3-4-5-6-16-8(13)7-17-18(14,15)9(10,11)12/h2-7H2,1H3
InChIKeyLHOPRNJXSMJCDZ-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.98
Rot. Bonds8

About hexyl 2-(trifluoromethylsulfonyloxy)acetate

hexyl 2-(trifluoromethylsulfonyloxy)acetate (PubChem CID 131725253) has the molecular formula C9H15F3O5S and a molecular weight of 292.27 g/mol. Its IUPAC name is hexyl 2-(trifluoromethylsulfonyloxy)acetate.

Molecular Properties

Compound Namehexyl 2-(trifluoromethylsulfonyloxy)acetate
PubChem CID131725253
Molecular FormulaC9H15F3O5S
Molecular Weight292.27 g/mol
Exact Mass292.06
IUPAC Namehexyl 2-(trifluoromethylsulfonyloxy)acetate
SMILESCCCCCCOC(=O)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O5S/c1-2-3-4-5-6-16-8(13)7-17-18(14,15)9(10,11)12/h2-7H2,1H3
InChIKeyLHOPRNJXSMJCDZ-UHFFFAOYSA-N
XLogP1.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

octyl 2-sulfooxyacetate
CID 18955141
dodecyl 2-sulfooxyacetate
CID 18955024
sodium octadecyl 2-oxidosulfonothioyloxyacetate
CID 101176187
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
undecyl 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 91693601
4-octoxy-2-octoxysulfonyl-4-oxobutanoic acid
CID 23617551
[2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 19891154
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
(2-hexadecoxy-2-oxoethyl) hexanoate
CID 146318627

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(trifluoromethylsulfonyloxy)acetate?
The IUPAC name of hexyl 2-(trifluoromethylsulfonyloxy)acetate (CID 131725253) is hexyl 2-(trifluoromethylsulfonyloxy)acetate.
What is the SMILES notation for hexyl 2-(trifluoromethylsulfonyloxy)acetate?
The canonical SMILES for hexyl 2-(trifluoromethylsulfonyloxy)acetate is CCCCCCOC(=O)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of hexyl 2-(trifluoromethylsulfonyloxy)acetate?
The InChIKey is LHOPRNJXSMJCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O5S/c1-2-3-4-5-6-16-8(13)7-17-18(14,15)9(10,11)12/h2-7H2,1H3.
What are the key properties of hexyl 2-(trifluoromethylsulfonyloxy)acetate?
hexyl 2-(trifluoromethylsulfonyloxy)acetate has a molecular weight of 292.27 g/mol, XLogP of 1.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-(trifluoromethylsulfonyloxy)acetate is sourced from PubChem (CID 131725253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).