[3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate

C9H15F3O4S — CID 56933723

IUPAC[3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)C(CO)CC(C)C
InChIInChI=1S/C9H15F3O4S/c1-6(2)4-8(5-13)7(3)16-17(14,15)9(10,11)12/h6,8,13H,3-5H2,1-2H3
InChIKeyFKKVELXJMNTBBS-UHFFFAOYSA-N
MW276.28 g/mol
LogP2.02
Rot. Bonds6

About [3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate

[3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 56933723) has the molecular formula C9H15F3O4S and a molecular weight of 276.28 g/mol. Its IUPAC name is [3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate
PubChem CID56933723
Molecular FormulaC9H15F3O4S
Molecular Weight276.28 g/mol
Exact Mass276.06
IUPAC Name[3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)C(CO)CC(C)C
InChIInChI=1S/C9H15F3O4S/c1-6(2)4-8(5-13)7(3)16-17(14,15)9(10,11)12/h6,8,13H,3-5H2,1-2H3
InChIKeyFKKVELXJMNTBBS-UHFFFAOYSA-N
XLogP2.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(4R)-4,6-dimethyl-7-(trifluoromethylsulfonyloxy)oct-7-enyl] 2,2-dimethylpropanoate
CID 122545219
1-fluoroethenyl trifluoromethanesulfonate
CID 87156219
[(3R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 118180401
[(5R)-5-hydroxy-7-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhept-1-en-2-yl] trifluoromethanesulfonate
CID 58077683
2-methylpropyl trifluoromethanesulfonate
CID 639197
methyl (2R)-4-methyl-2-(trifluoromethylsulfonyloxy)pentanoate
CID 11747870
tert-butyl 2-(hydroxymethyl)-4-methylpentanoate
CID 86048935
methyl (2R)-2-(hydroxymethyl)-4-methylpentanoate
CID 88576332
5-hydroxyhept-1-en-2-yl trifluoromethanesulfonate
CID 143150621
[4-[(7R)-2-(aminomethyl)-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-7-yl]-3-methylbut-1-en-2-yl] trifluoromethanesulfonate;ethane
CID 145435223
(2R)-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid
CID 129371887
(2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate
CID 122633363

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate (CID 56933723) is [3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate is C=C(OS(=O)(=O)C(F)(F)F)C(CO)CC(C)C.
What is the InChIKey of [3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate?
The InChIKey is FKKVELXJMNTBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O4S/c1-6(2)4-8(5-13)7(3)16-17(14,15)9(10,11)12/h6,8,13H,3-5H2,1-2H3.
What are the key properties of [3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate?
[3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate has a molecular weight of 276.28 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-5-methylhex-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 56933723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).