[(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate

C9H17F3O5S — CID 58078761

IUPAC[(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate
SMILESCC[C@H](O)[C@H](COS(=O)(=O)C(F)(F)F)OC(C)C
InChIInChI=1S/C9H17F3O5S/c1-4-7(13)8(17-6(2)3)5-16-18(14,15)9(10,11)12/h6-8,13H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyATTZNJAVDGIGIC-YUMQZZPRSA-N
MW294.29 g/mol
LogP1.42
Rot. Bonds7

About [(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate

[(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate (PubChem CID 58078761) has the molecular formula C9H17F3O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate
PubChem CID58078761
Molecular FormulaC9H17F3O5S
Molecular Weight294.29 g/mol
Exact Mass294.07
IUPAC Name[(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate
SMILESCC[C@H](O)[C@H](COS(=O)(=O)C(F)(F)F)OC(C)C
InChIInChI=1S/C9H17F3O5S/c1-4-7(13)8(17-6(2)3)5-16-18(14,15)9(10,11)12/h6-8,13H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyATTZNJAVDGIGIC-YUMQZZPRSA-N
XLogP1.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
(2S,3S)-2-propan-2-yloxypentane-1,3-diol
CID 58078764
2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate
CID 176596575
4-propan-2-yloxybutyl trifluoromethanesulfonate
CID 139845412
propan-2-yl trifluoromethanesulfonate
CID 10877967
(2-fluoro-6-hydroxy-5-methylhexyl) trifluoromethanesulfonate
CID 122633363
(2,3-difluoro-2,3-dimethylbutyl) trifluoromethanesulfonate
CID 139022830
[2-decoxy-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 19891154
2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 87128082
acetonitrile;2-methylbutane;propan-2-ol;2,2,2-trifluoroacetic acid
CID 174629924
1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid
CID 129070341
[2,2,3,3,4,4,5,5-octafluoro-6-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
CID 88941026

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate?
The IUPAC name of [(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate (CID 58078761) is [(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate?
The canonical SMILES for [(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate is CC[C@H](O)[C@H](COS(=O)(=O)C(F)(F)F)OC(C)C.
What is the InChIKey of [(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate?
The InChIKey is ATTZNJAVDGIGIC-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17F3O5S/c1-4-7(13)8(17-6(2)3)5-16-18(14,15)9(10,11)12/h6-8,13H,4-5H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of [(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate?
[(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate has a molecular weight of 294.29 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-hydroxy-2-propan-2-yloxypentyl] trifluoromethanesulfonate is sourced from PubChem (CID 58078761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).