(2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate

C8H14F4O4S — CID 122633363

IUPAC(2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate
SMILESCC(CO)CCC(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F4O4S/c1-6(4-13)2-3-7(9)5-16-17(14,15)8(10,11)12/h6-7,13H,2-5H2,1H3
InChIKeyXPBUIZMOMMLWSY-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.60
Rot. Bonds7

About (2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate

(2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate (PubChem CID 122633363) has the molecular formula C8H14F4O4S and a molecular weight of 282.26 g/mol. Its IUPAC name is (2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate
PubChem CID122633363
Molecular FormulaC8H14F4O4S
Molecular Weight282.26 g/mol
Exact Mass282.05
IUPAC Name(2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate
SMILESCC(CO)CCC(F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F4O4S/c1-6(4-13)2-3-7(9)5-16-17(14,15)8(10,11)12/h6-7,13H,2-5H2,1H3
InChIKeyXPBUIZMOMMLWSY-UHFFFAOYSA-N
XLogP1.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl trifluoromethanesulfonate
CID 639197
(3-hydroxy-2-methylpropyl) hydrogen sulfate
CID 91275224
[(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate
CID 135071725
2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate
CID 176596575
(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate
CID 76649585
1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid
CID 58422434
2-methyl-3-(1,1,2-trifluoropropoxy)propan-1-ol
CID 162612061
[(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate
CID 58078761
2,6-dimethylheptane-1,7-diol
CID 12653721
(2R,6R)-2,6-dimethylheptane-1,7-diol
CID 10534981
2,7-dimethyloctane-1,8-diol
CID 11008425
4-propan-2-yloxybutyl trifluoromethanesulfonate
CID 139845412

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate?
The IUPAC name of (2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate (CID 122633363) is (2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate?
The canonical SMILES for (2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate is CC(CO)CCC(F)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate?
The InChIKey is XPBUIZMOMMLWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F4O4S/c1-6(4-13)2-3-7(9)5-16-17(14,15)8(10,11)12/h6-7,13H,2-5H2,1H3.
What are the key properties of (2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate?
(2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate has a molecular weight of 282.26 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate is sourced from PubChem (CID 122633363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).