[(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate

C5H6F6O3S — CID 98041542

IUPAC[(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate
SMILESCS(=O)(=O)OCC(F)(F)[C@H](F)C(F)(F)F
InChIInChI=1S/C5H6F6O3S/c1-15(12,13)14-2-4(7,8)3(6)5(9,10)11/h3H,2H2,1H3/t3-/m0/s1
InChIKeyYUVQDSXGLUFTBE-VKHMYHEASA-N
MW260.15 g/mol
LogP1.50
Rot. Bonds4

About [(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate

[(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate (PubChem CID 98041542) has the molecular formula C5H6F6O3S and a molecular weight of 260.15 g/mol. Its IUPAC name is [(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate
PubChem CID98041542
Molecular FormulaC5H6F6O3S
Molecular Weight260.15 g/mol
Exact Mass259.99
IUPAC Name[(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate
SMILESCS(=O)(=O)OCC(F)(F)[C@H](F)C(F)(F)F
InChIInChI=1S/C5H6F6O3S/c1-15(12,13)14-2-4(7,8)3(6)5(9,10)11/h3H,2H2,1H3/t3-/m0/s1
InChIKeyYUVQDSXGLUFTBE-VKHMYHEASA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 51.50
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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Related Compounds

(2R)-4-[bis[(3R)-2,2,3,4,4,4-hexafluorobutoxy]methoxy]-1,1,1,2,3,3-hexafluorobutane
CID 99769513
(2S)-1,1,1,2,3,3-hexafluoro-4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]butane
CID 98454452
[2-methyl-2-(methylsulfonyloxymethyl)butyl] methanesulfonate
CID 131856273
(2R)-1,1,1,2,3,3-hexafluoro-4-[(2S)-1,1,2,3,3,3-hexafluoropropoxy]butane
CID 98454448
[2,2-bis(bromomethyl)-3-methylsulfonyloxypropyl] methanesulfonate;1-bromo-2-(bromomethyl)-3-(trifluoromethoxy)-2-(trifluoromethoxymethyl)propane
CID 159644445
(4-ethoxy-2,2,3,3-tetrafluorobutyl) methanesulfonate
CID 58361960
2,2,3,4,4,4-hexafluorobutyl carbonochloridate
CID 112758175
2,2,3,4,4,4-hexafluorobutyl propan-2-yl carbonate
CID 112758191
3-bromosulfonyloxy-1,1,2,2-tetrafluoropropane
CID 151869532
[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate
CID 98041605
2,2,3,3-tetrafluoropropan-1-ol;2,2,3,3-tetrafluoropropyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 161150206
[(3R)-2,2,3,4,4,4-hexafluorobutyl] propyl carbonate
CID 99769633

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate?
The IUPAC name of [(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate (CID 98041542) is [(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate.
What is the SMILES notation for [(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate?
The canonical SMILES for [(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate is CS(=O)(=O)OCC(F)(F)[C@H](F)C(F)(F)F.
What is the InChIKey of [(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate?
The InChIKey is YUVQDSXGLUFTBE-VKHMYHEASA-N. The full InChI is InChI=1S/C5H6F6O3S/c1-15(12,13)14-2-4(7,8)3(6)5(9,10)11/h3H,2H2,1H3/t3-/m0/s1.
What are the key properties of [(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate?
[(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate has a molecular weight of 260.15 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,2,3,4,4,4-hexafluorobutyl] methanesulfonate is sourced from PubChem (CID 98041542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).